Molecule

ID:85376

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O
Molecular Mass
234.68154
Exact Mass
234.05599066
Charge
0
InChI
InChI=1S/C12H11ClN2O/c1-8-3-2-4-9(5-8)12-14-10(7-13)6-11(16)15-12/h2-6H,7H2,1H3,(H,14,15,16)
InChIKey
UBOPIEGEUWHIBL-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(O)nc(n1)c1cccc(c1)C
Isomeric Smiles
n1c(cc(nc1c1cccc(c1)C)CCl)O
Calculated Properties
JChem
Acid pKa
12.494103
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.0227
LogD (pH = 7.4)
4.022699
Log P
4.022702
Molar Refractivity
74.8137
Polarizability
24.838484
Polar Surface Area
46.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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