Molecule

ID:95359

General Information
Structure
Molecular Formula
C₁₄H₁₂ClFN₂O₄
Molecular Mass
326.7074832
Exact Mass
326.04696277
Charge
0
InChI
InChI=1S/C14H12ClFN2O4/c1-2-21-14(20)9(7-17)8-18-12-4-3-10(5-11(12)16)22-13(19)6-15/h3-5,8,18H,2,6H2,1H3
InChIKey
YOYDVBVQEJTTFB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=C/Nc1ccc(cc1F)OC(=O)CCl)/C#N
Isomeric Smiles
N#C/C(=C\Nc1c(cc(cc1)OC(=O)CCl)F)/C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.229413
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2120366
LogD (pH = 7.4)
2.2119763
Log P
2.2120373
Molar Refractivity
77.9329
Polarizability
29.026695
Polar Surface Area
88.42
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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