Molecule

ID:37782

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O₃S
Molecular Mass
305.3522
Exact Mass
305.08341236
Charge
0
InChI
InChI=1S/C14H15N3O3S/c1-9-5-2-3-6-10(9)15-13(20)14-17-16-11(21-14)7-4-8-12(18)19/h2-3,5-6H,4,7-8H2,1H3,(H,15,20)(H,18,19)
InChIKey
SFMGVGOHEIAGAR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1nnc(s1)C(=O)Nc1ccccc1C
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccccc1C)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.297393
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.06174228
LogD (pH = 7.4)
-1.3059179
Log P
2.123639
Molar Refractivity
81.3761
Polarizability
29.611197
Polar Surface Area
92.18
Rotatable Bonds
6
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