Molecule

ID:57749

General Information
Structure
Molecular Formula
C₁₄H₁₂N₂O₃S
Molecular Mass
288.32168
Exact Mass
288.05686325
Charge
0
InChI
InChI=1S/C14H12N2O3S/c1-16(10-6-8-11(17)9-7-10)14-12-4-2-3-5-13(12)20(18,19)15-14/h2-9,17H,1H3
InChIKey
KUHQJTISYAFYHN-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)N(C1=NS(=O)(=O)c2c1cccc2)C
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)N(c1ccc(cc1)O)C
Calculated Properties
JChem
Acid pKa
9.813891
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.117928
LogD (pH = 7.4)
2.1163204
Log P
2.1179836
Molar Refractivity
76.9222
Polarizability
29.47567
Polar Surface Area
69.97
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation