Molecule

ID:23863

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂O
Molecular Mass
182.60698
Exact Mass
182.02469053
Charge
0
InChI
InChI=1S/C8H7ClN2O/c9-7-5(4-12)3-11-8-6(7)1-2-10-8/h1-3,12H,4H2,(H,10,11)
InChIKey
XRAYGQBBYROBPT-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc2c(c1Cl)cc[nH]2
Isomeric Smiles
c1(cnc2c(c1Cl)cc[nH]2)CO
Calculated Properties
JChem
Acid pKa
14.191863
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.0574971
LogD (pH = 7.4)
1.0584798
Log P
1.0584923
Molar Refractivity
46.5609
Polarizability
18.32766
Polar Surface Area
48.91
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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