Molecule

ID:101714

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₃S
Molecular Mass
202.2309
Exact Mass
202.04121319
Charge
0
InChI
InChI=1S/C7H10N2O3S/c1-8-7-9(2)6(12)4(13-7)3-5(10)11/h4H,3H2,1-2H3,(H,10,11)/b8-7-
InChIKey
JYCIIMYFSHYOEI-FPLPWBNLSA-N
Canonic Smiles
CN1C(=O)C(S/C/1=N\C)CC(=O)O
Isomeric Smiles
N1(/C(=N/C)/SC(C1=O)CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.0088687
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3923913
LogD (pH = 7.4)
-3.046228
Log P
0.10920173
Molar Refractivity
47.9194
Polarizability
18.56878
Polar Surface Area
69.97
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