AI73227
866039-51-2 | 1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate
Manufacturer: A2B Chem
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CatalogNumber
AI73227
ChemicalName
1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate
CasNumber
866039-51-2
MolecularFormula
C12H10F3NO6
MolecularWeight
321.2061
MdlNumber
MFCD03787568
Smiles
COC(=O)C(c1cc(ccc1[N+](=O)[O-])C(F)(F)F)C(=O)OC
Complexity
431
Covalently-bondedUnitCount
1
HeavyAtomCount
22
HydrogenBondAcceptorCount
9
RotatableBondCount
5
Xlogp3
2.5
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CatalogNumber: AI73227
ChemicalName: 1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate
CasNumber: 866039-51-2
MolecularFormula: C12H10F3NO6
MolecularWeight: 321.2061
MdlNumber: MFCD03787568
Smiles: COC(=O)C(c1cc(ccc1[N+](=O)[O-])C(F)(F)F)C(=O)OC
Complexity: 431
Covalently-bondedUnitCount: 1
HeavyAtomCount: 22
HydrogenBondAcceptorCount: 9
RotatableBondCount: 5
Xlogp3: 2.5
CatalogNumber:
AI73227
ChemicalName:
1,3-Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate
CasNumber:
866039-51-2
MolecularFormula:
C12H10F3NO6
MolecularWeight:
321.2061
MdlNumber:
MFCD03787568
Smiles:
COC(=O)C(c1cc(ccc1[N+](=O)[O-])C(F)(F)F)C(=O)OC
Complexity:
431
Covalently-bondedUnitCount:
1
HeavyAtomCount:
22
HydrogenBondAcceptorCount:
9
RotatableBondCount:
5
Xlogp3:
2.5
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Smiles: Cc1nn2c(c1)ncc(c2)C(=O)c1ccccc1O
Complexity: __
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Cc1nn2c(c1)ncc(c2)C(=O)c1ccccc1O
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Smiles: OCCc1c(=O)[nH]n(c1C)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
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Smiles:
OCCc1c(=O)[nH]n(c1C)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
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Smiles: CCn1c(S)nnc1c1ccc2c(c1)cccn2
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Smiles:
CCn1c(S)nnc1c1ccc2c(c1)cccn2
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HeavyAtomCount:
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HydrogenBondAcceptorCount:
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RotatableBondCount:
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