Molecule

ID:44917

General Information
Structure
Molecular Formula
C₇H₇ClN₂O₂
Molecular Mass
186.59568
Exact Mass
186.01960515
Charge
0
InChI
InChI=1S/C7H7ClN2O2/c8-4-6(11)10-5-2-1-3-9-7(5)12/h1-3H,4H2,(H,9,12)(H,10,11)
InChIKey
OBGNCSFDHPHPQB-UHFFFAOYSA-N
Canonic Smiles
Oc1ncccc1NC(=O)CCl
Isomeric Smiles
c1cnc(c(c1)NC(=O)CCl)O
Calculated Properties
JChem
Acid pKa
10.502696
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8214273
LogD (pH = 7.4)
0.82118297
Log P
0.8215198
Molar Refractivity
45.8117
Polarizability
16.855637
Polar Surface Area
62.22
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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