Molecule

ID:86645

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇ClN₂O
Molecular Mass
230.64978
Exact Mass
230.02469053
Charge
0
InChI
InChI=1S/C12H7ClN2O/c13-10-2-4-11(5-3-10)16-12-6-1-9(7-14)8-15-12/h1-6,8H
InChIKey
DAHIOIPBXNVSIW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(nc1)Oc1ccc(cc1)Cl
Isomeric Smiles
N#Cc1cnc(cc1)Oc1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.310459
LogD (pH = 7.4)
3.310459
Log P
3.310459
Molar Refractivity
60.9818
Polarizability
23.456213
Polar Surface Area
45.91
Rotatable Bonds
2
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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