Molecule

ID:76643

General Information
Structure
Molecular Formula
C₁₄H₁₄ClNO₃
Molecular Mass
279.71886
Exact Mass
279.06622099
Charge
0
InChI
InChI=1S/C14H14ClNO3/c15-12(17)8-2-1-5-9-16-13(18)10-6-3-4-7-11(10)14(16)19/h3-4,6-7H,1-2,5,8-9H2
InChIKey
KOQCISGPATVUJH-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)CCCCCN1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
N1(C(=O)c2c(cccc2)C1=O)CCCCCC(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3432233
LogD (pH = 7.4)
2.3432233
Log P
2.3432233
Molar Refractivity
72.811
Polarizability
27.177353
Polar Surface Area
54.45
Rotatable Bonds
6
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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