Molecule

ID:20123

General Information
Structure
Molecular Formula
C₁₃H₁₂ClNO
Molecular Mass
233.69348
Exact Mass
233.06074169
Charge
0
InChI
InChI=1S/C13H12ClNO/c1-9-2-7-12(14)13(8-9)16-11-5-3-10(15)4-6-11/h2-8H,15H2,1H3
InChIKey
RDQUFUIRVSSYFJ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)Oc1cc(C)ccc1Cl
Isomeric Smiles
c1(Oc2ccc(N)cc2)c(ccc(c1)C)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.7438917
LogD (pH = 7.4)
3.7618394
Log P
3.762073
Molar Refractivity
66.8452
Polarizability
25.438755
Polar Surface Area
35.25
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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