(1R,4S,5R,,6R)-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]bicyclo-内页标题

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(1R,4S,5R,,6R)-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]bicyclo

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摘 要: (1R,4S,5R,,6R)-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-2-,ene-5-carboxylic acid,Canonical SMILES: C1C2C=CC1C(C2C(=O)NNC(=O)C3=C(C=CC(=C3)Cl)O)C(=O)O,Isomeric SMILES: C1[C@@H]2C=C[C@H]1[C@H]([C@@H]2C(=O)NNC(=O)C3=C(C=CC(=C3)
[Synonyms]

[Structure]
 (1R,4S,5R,,6R)-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]bicyclo

[ Properties Computed from Structure]
Molecular Weight350.7537 [g/mol]
Molecular FormulaC16H15ClN2O5
XLogP2.5
H-Bond Donor4
H-Bond Acceptor5
Rotatable Bond Count3
Tautomer Count14
Exact Mass350.066949
MonoIsotopic Mass350.066949
Topological Polar Surface Area116
Heavy Atom Count24
Formal Charge0
Complexity581
Isotope Atom Count0
Defined Atom StereoCenter Count4
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (1R,4S,5R,
6R)-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-2-
ene-5-carboxylic acid
Canonical SMILES: C1C2C=CC1C(C2C(=O)NNC(=O)C3=C(C=CC(=C3)Cl)O)C(=O)O
Isomeric SMILES: C1[C@@H]2C=C[C@H]1[C@H]([C@@H]2C(=O)NNC(=O)C3=C(C=CC(=C3)Cl)O)C(=O)O
InChI: InChI=1/C16H15ClN2O5/c17-9-3-4-11(20)10(6-9)14(21)18-19-15(22)12-7-1-2-8
(5-7)13(12)16(23)24/h1-4,6-8,12-13,20H,5H2,(H,18,21)(H,19,22)(H,23,
24)/t7-,8-,12-,13-/m1/s1/f/h18-19,23H

 
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