Molecule

ID:66318

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClNO₃
Molecular Mass
279.71886
Exact Mass
279.06622099
Charge
0
InChI
InChI=1S/C14H14ClNO3/c1-14(2,3)19-13(18)16-7-9(8-17)12-10(15)5-4-6-11(12)16/h4-8H,1-3H3
InChIKey
FSJLIFCBCGGQFT-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1c(Cl)ccc2)C(=O)OC(C)(C)C
Isomeric Smiles
n1(cc(c2c(cccc12)Cl)C=O)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3816147
LogD (pH = 7.4)
3.3816147
Log P
3.3816147
Molar Refractivity
73.2328
Polarizability
29.267048
Polar Surface Area
48.3
Rotatable Bonds
3
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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