Molecule

ID:20071

General Information
Structure
Molecular Formula
C₁₄H₁₂ClNO₃
Molecular Mass
277.70298
Exact Mass
277.05057093
Charge
0
InChI
InChI=1S/C14H12ClNO3/c1-18-14(17)9-3-2-4-11(7-9)19-13-6-5-10(16)8-12(13)15/h2-8H,16H2,1H3
InChIKey
WVEUOPGHJBHUCY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1)Oc1ccc(cc1Cl)N
Isomeric Smiles
C(=O)(c1cc(Oc2c(cc(N)cc2)Cl)ccc1)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.247711
LogD (pH = 7.4)
3.2520728
Log P
3.2521286
Molar Refractivity
73.8293
Polarizability
28.120016
Polar Surface Area
61.55
Rotatable Bonds
4
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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