Molecule

ID:14016

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₃S
Molecular Mass
225.26424
Exact Mass
225.04596422
Charge
0
InChI
InChI=1S/C10H11NO3S/c12-7-3-1-2-6(4-7)9-11-8(5-15-9)10(13)14/h1-4,8-9,11-12H,5H2,(H,13,14)
InChIKey
FJKZSYINEIIGCM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC(N1)c1cccc(c1)O
Isomeric Smiles
C1(c2cc(ccc2)O)NC(CS1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6048822
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.8161781
LogD (pH = 7.4)
-1.6248382
Log P
-0.785549
Molar Refractivity
57.2523
Polarizability
22.6989
Polar Surface Area
69.56
Rotatable Bonds
2
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