Molecule

ID:80941

General Information
Structure
Molecular Formula
C₁₄H₁₅ClO₂
Molecular Mass
250.7207
Exact Mass
250.0760574
Charge
0
InChI
InChI=1S/C14H15ClO2/c1-7-5-8(2)11(13(15)17)9-6-14(3,4)12(16)10(7)9/h5H,6H2,1-4H3
InChIKey
XNVYXHPPYWIPKX-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1c(C)cc(c2c1CC(C2=O)(C)C)C
Isomeric Smiles
O=C1c2c(cc(c(c2CC1(C)C)C(=O)Cl)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.1533117
LogD (pH = 7.4)
4.1533117
Log P
4.1533117
Molar Refractivity
69.9983
Polarizability
26.137087
Polar Surface Area
34.14
Rotatable Bonds
1
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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