Molecule

ID:88799

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂O
Molecular Mass
182.60698
Exact Mass
182.02469053
Charge
0
InChI
InChI=1S/C8H7ClN2O/c1-12-6-4-11-8(9)7-5(6)2-3-10-7/h2-4,10H,1H3
InChIKey
DDGRTUWDSZHBCJ-UHFFFAOYSA-N
Canonic Smiles
COc1cnc(c2c1cc[nH]2)Cl
Isomeric Smiles
n1c(c2c(c(c1)OC)cc[nH]2)Cl
Calculated Properties
JChem
Acid pKa
12.269272
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5208545
LogD (pH = 7.4)
1.5208799
Log P
1.520886
Molar Refractivity
47.3169
Polarizability
19.099432
Polar Surface Area
37.91
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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