Molecule

ID:61628

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₂
Molecular Mass
171.58104
Exact Mass
171.00870612
Charge
0
InChI
InChI=1S/C7H6ClNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)
InChIKey
YIYBPEDZAUFQLO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)Cl)N
Isomeric Smiles
C(=O)(c1ccc(c(c1)Cl)N)O
Calculated Properties
JChem
Acid pKa
4.5716605
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.42888367
LogD (pH = 7.4)
-1.345376
Log P
1.4059474
Molar Refractivity
42.8194
Polarizability
15.744652
Polar Surface Area
63.32
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation