Molecule
ID:79138
General Information
Molecular Formula
C₁₈H₁₅Cl₂N₃O₃
Molecular Mass
392.236
Exact Mass
391.04904672
Charge
0
InChI
InChI=1S/C18H15Cl2N3O3/c1-11-14(8-10-26-18(25)15-3-2-9-21-16(15)20)17(24)23(22-11)13-6-4-12(19)5-7-13/h2-7,9,14H,8,10H2,1H3
InChIKey
KUNTVFFWKIHCJG-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)N1N=C(C(C1=O)CCOC(=O)c1cccnc1Cl)C
Isomeric Smiles
N1(c2ccc(cc2)Cl)N=C(C)C(C1=O)CCOC(=O)c1cccnc1Cl
Calculated Properties
JChem
Acid pKa
12.672666
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.7834702
LogD (pH = 7.4)
3.7834685
Log P
3.7834709
Molar Refractivity
98.9327
Polarizability
37.74981
Polar Surface Area
71.86
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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