Molecule

ID:69585

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClNO₂
Molecular Mass
173.59692
Exact Mass
173.02435618
Charge
0
InChI
InChI=1S/C7H7NO2.ClH/c9-7(10)5-6-3-1-2-4-8-6;/h1-4H,5H2,(H,9,10);1H
InChIKey
MQVISALTZUNQSK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccccn1.Cl
Isomeric Smiles
C(=O)(Cc1ccccn1)O.Cl
Calculated Properties
JChem
Acid pKa
3.346685
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9895137
LogD (pH = 7.4)
-2.4912267
Log P
-0.23663536
Molar Refractivity
34.8367
Polarizability
13.644077
Polar Surface Area
50.19
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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