Molecule

ID:37656

General Information
Structure
Molecular Formula
C₁₃H₁₄ClNO₃
Molecular Mass
267.70816
Exact Mass
267.06622099
Charge
0
InChI
InChI=1S/C13H14ClNO3/c14-11-3-1-9(2-4-11)12(16)15-7-5-10(6-8-15)13(17)18/h1-4,10H,5-8H2,(H,17,18)
InChIKey
FGLQAKJRFPNIJT-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)Cl)N1CCC(CC1)C(=O)O
Isomeric Smiles
C(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.9348054
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.37618458
LogD (pH = 7.4)
-1.2468922
Log P
1.9483936
Molar Refractivity
68.1165
Polarizability
25.936512
Polar Surface Area
57.61
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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