Molecule

ID:86702

General Information
Structure
Molecular Formula
C₁₇H₁₂Cl₂N₂O₂S
Molecular Mass
379.26038
Exact Mass
377.99965399
Charge
0
InChI
InChI=1S/C17H12Cl2N2O2S/c1-9-16(10(2)22)24-17(20-9)11-7-14(19)21-15(8-11)23-13-5-3-12(18)4-6-13/h3-8H,1-2H3
InChIKey
GEQCRLRHBPCYFI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Oc1nc(Cl)cc(c1)c1nc(c(s1)C(=O)C)C
Isomeric Smiles
s1c(c(nc1c1cc(nc(c1)Oc1ccc(cc1)Cl)Cl)C)C(=O)C
Calculated Properties
JChem
Acid pKa
14.766046
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.7835946
LogD (pH = 7.4)
4.7836046
Log P
4.7836046
Molar Refractivity
106.2147
Polarizability
37.172752
Polar Surface Area
52.08
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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