Molecule

ID:23870

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂O
Molecular Mass
182.60698
Exact Mass
182.02469053
Charge
0
InChI
InChI=1S/C8H7ClN2O/c1-12-7-5-2-3-10-8(5)11-4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey
WMZGULOGDLMSBF-UHFFFAOYSA-N
Canonic Smiles
COc1c(Cl)cnc2c1cc[nH]2
Isomeric Smiles
c1(cnc2c(c1OC)cc[nH]2)Cl
Calculated Properties
JChem
Acid pKa
13.927914
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6602772
LogD (pH = 7.4)
1.6680703
Log P
1.6681708
Molar Refractivity
46.2082
Polarizability
18.39706
Polar Surface Area
37.91
Rotatable Bonds
1
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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