AE71690
1251001-37-2 | Benzyl 4-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
Manufacturer: A2B Chem
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CatalogNumber
AE71690
ChemicalName
Benzyl 4-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CasNumber
1251001-37-2
MolecularFormula
C16H16ClN3O2
MolecularWeight
317.7701
MdlNumber
MFCD11111521
Smiles
O=C(N1CCc2c(CC1)ncnc2Cl)OCc1ccccc1
Complexity
376
Covalently-bondedUnitCount
1
HeavyAtomCount
22
HydrogenBondAcceptorCount
4
RotatableBondCount
3
Xlogp3
2.9
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CatalogNumber: AE71690
ChemicalName: Benzyl 4-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CasNumber: 1251001-37-2
MolecularFormula: C16H16ClN3O2
MolecularWeight: 317.7701
MdlNumber: MFCD11111521
Smiles: O=C(N1CCc2c(CC1)ncnc2Cl)OCc1ccccc1
Complexity: 376
Covalently-bondedUnitCount: 1
HeavyAtomCount: 22
HydrogenBondAcceptorCount: 4
RotatableBondCount: 3
Xlogp3: 2.9
CatalogNumber:
AE71690
ChemicalName:
Benzyl 4-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CasNumber:
1251001-37-2
MolecularFormula:
C16H16ClN3O2
MolecularWeight:
317.7701
MdlNumber:
MFCD11111521
Smiles:
O=C(N1CCc2c(CC1)ncnc2Cl)OCc1ccccc1
Complexity:
376
Covalently-bondedUnitCount:
1
HeavyAtomCount:
22
HydrogenBondAcceptorCount:
4
RotatableBondCount:
3
Xlogp3:
2.9
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Smiles: O=CC1=C(SC(C(=C1)Cc1ccccc1)c1ccccc1)c1ccccc1
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Smiles:
O=CC1=C(SC(C(=C1)Cc1ccccc1)c1ccccc1)c1ccccc1
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Smiles: C1CCC2(C(C1)CCCN2)C3=CC=CC=C3
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C1CCC2(C(C1)CCCN2)C3=CC=CC=C3
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Smiles: CC(OP(=O)(C(P(=O)(OC(C)C)OC(C)C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OC(C)C)C
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Smiles:
CC(OP(=O)(C(P(=O)(OC(C)C)OC(C)C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OC(C)C)C
Complexity:
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Covalently-bondedUnitCount:
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HeavyAtomCount:
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HydrogenBondAcceptorCount:
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RotatableBondCount:
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Xlogp3:
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