Molecule

ID:57776

General Information
Structure
Molecular Formula
C₂₀H₁₅ClN₂O₃S
Molecular Mass
398.8627
Exact Mass
398.04919103
Charge
0
InChI
InChI=1S/C20H15ClN2O3S/c21-15-9-11-16(12-10-15)23(13-14-5-1-3-7-18(14)24)20-17-6-2-4-8-19(17)27(25,26)22-20/h1-12,24H,13H2
InChIKey
CZVJDJNGXBOBKM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)N(C1=NS(=O)(=O)c2c1cccc2)Cc1ccccc1O
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)N(Cc1c(O)cccc1)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
9.223781
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.4463964
LogD (pH = 7.4)
4.4400725
Log P
4.4465013
Molar Refractivity
106.3396
Polarizability
40.91749
Polar Surface Area
69.97
Rotatable Bonds
3
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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