AB49642
5689-33-8 | 3-(Cyanomethyl)benzoic acid
Manufacturer: A2B Chem
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CatalogNumber
AB49642
ChemicalName
3-(Cyanomethyl)benzoic acid
CasNumber
5689-33-8
MolecularFormula
C9H7NO2
MolecularWeight
161.1574
MdlNumber
MFCD08234486
Smiles
N#CCc1cccc(c1)C(=O)O
Complexity
216
Covalently-bondedUnitCount
1
HeavyAtomCount
12
HydrogenBondAcceptorCount
3
HydrogenBondDonorCount
1
RotatableBondCount
2
Xlogp3
1.3
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CatalogNumber: AB49642
ChemicalName: 3-(Cyanomethyl)benzoic acid
CasNumber: 5689-33-8
MolecularFormula: C9H7NO2
MolecularWeight: 161.1574
MdlNumber: MFCD08234486
Smiles: N#CCc1cccc(c1)C(=O)O
Complexity: 216
Covalently-bondedUnitCount: 1
HeavyAtomCount: 12
HydrogenBondAcceptorCount: 3
HydrogenBondDonorCount: 1
RotatableBondCount: 2
Xlogp3: 1.3
CatalogNumber:
AB49642
ChemicalName:
3-(Cyanomethyl)benzoic acid
CasNumber:
5689-33-8
MolecularFormula:
C9H7NO2
MolecularWeight:
161.1574
MdlNumber:
MFCD08234486
Smiles:
N#CCc1cccc(c1)C(=O)O
Complexity:
216
Covalently-bondedUnitCount:
1
HeavyAtomCount:
12
HydrogenBondAcceptorCount:
3
HydrogenBondDonorCount:
1
RotatableBondCount:
2
Xlogp3:
1.3
CatalogNumber: AB49643
ChemicalName: 4-(2-Bromo-acetyl)-benzoic acid methyl ester
CasNumber: 56893-25-5
MolecularFormula: C10H9BrO3
MolecularWeight: 257.0807
MdlNumber: MFCD08062347
Smiles: COC(=O)c1ccc(cc1)C(=O)CBr
Complexity: 219
Covalently-bondedUnitCount: 1
HeavyAtomCount: 14
HydrogenBondAcceptorCount: 3
HydrogenBondDonorCount: __
RotatableBondCount: 4
Xlogp3: 2.7
CatalogNumber:
AB49643
ChemicalName:
4-(2-Bromo-acetyl)-benzoic acid methyl ester
CasNumber:
56893-25-5
MolecularFormula:
C10H9BrO3
MolecularWeight:
257.0807
MdlNumber:
MFCD08062347
Smiles:
COC(=O)c1ccc(cc1)C(=O)CBr
Complexity:
219
Covalently-bondedUnitCount:
1
HeavyAtomCount:
14
HydrogenBondAcceptorCount:
3
HydrogenBondDonorCount:
__
RotatableBondCount:
4
Xlogp3:
2.7
CatalogNumber: AB49644
ChemicalName: 4-N-Boc-2-oxo-piperazine-1-acetic acid
CasNumber: 549506-47-0
MolecularFormula: C11H18N2O5
MolecularWeight: 258.271
MdlNumber: MFCD04115297
Smiles: OC(=O)CN1CCN(CC1=O)C(=O)OC(C)(C)C
Complexity: 361
Covalently-bondedUnitCount: 1
HeavyAtomCount: 18
HydrogenBondAcceptorCount: 5
HydrogenBondDonorCount: 1
RotatableBondCount: 4
Xlogp3: __
CatalogNumber:
AB49644
ChemicalName:
4-N-Boc-2-oxo-piperazine-1-acetic acid
CasNumber:
549506-47-0
MolecularFormula:
C11H18N2O5
MolecularWeight:
258.271
MdlNumber:
MFCD04115297
Smiles:
OC(=O)CN1CCN(CC1=O)C(=O)OC(C)(C)C
Complexity:
361
Covalently-bondedUnitCount:
1
HeavyAtomCount:
18
HydrogenBondAcceptorCount:
5
HydrogenBondDonorCount:
1
RotatableBondCount:
4
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: Brc1ccc(c(c1)C)Cl
Complexity: 94.9
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: 4.1
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
Brc1ccc(c(c1)C)Cl
Complexity:
94.9
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
4.1