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ZINC00354832 ethyl 4-[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]benz

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摘 要:ZINC00354832 ethyl 4-[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]benzoate,Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)NC(=O)C2CC2C3=CC=CC=C3,Isomeric SMILES: CCOC(=O)C1=CC=C(C=C1)NC(=O)[C@H]2C[C@H]2C3=CC=CC=C3,InChI: InChI=1/C19H19NO3/c1-2-23-19(22)14-8-
[Synonyms]
ZINC00354832
[Structure]
ZINC00354832 ethyl 4-[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]benz

[ Properties Computed from Structure]
Molecular Weight309.35906 [g/mol]
Molecular FormulaC19H19NO3
XLogP3.2
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count3
Exact Mass309.136493
MonoIsotopic Mass309.136493
Topological Polar Surface Area55.4
Heavy Atom Count23
Formal Charge0
Complexity422
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl 4-[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]benzoate
Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)NC(=O)C2CC2C3=CC=CC=C3
Isomeric SMILES: CCOC(=O)C1=CC=C(C=C1)NC(=O)[C@H]2C[C@H]2C3=CC=CC=C3
InChI: InChI=1/C19H19NO3/c1-2-23-19(22)14-8-10-15(11-9-14)20-18(21)17-12-16(17)
13-6-4-3-5-7-13/h3-11,16-17H,2,12H2,1H3,(H,20,21)/t16-,17-/m0/s1/f/h20H

 
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