Molecule

ID:85011

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClNO₃
Molecular Mass
189.59632
Exact Mass
189.0192708
Charge
0
InChI
InChI=1S/C7H7NO3.ClH/c8-5-3-4(7(10)11)1-2-6(5)9;/h1-3,9H,8H2,(H,10,11);1H
InChIKey
WHQWETPIAIQHFZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)N)O.Cl
Isomeric Smiles
OC(=O)c1cc(c(cc1)O)N.Cl
Calculated Properties
JChem
Acid pKa
5.09191
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.077799976
LogD (pH = 7.4)
-1.8097128
Log P
0.35456288
Molar Refractivity
39.9955
Polarizability
14.462931
Polar Surface Area
83.55
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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