Molecule

ID:6380

General Information
Structure
Molecular Formula
C₁₄H₁₇N₃OS
Molecular Mass
275.36928
Exact Mass
275.10923318
Charge
0
InChI
InChI=1S/C14H17N3OS/c1-14(2,3)17-13-16-12(15)11(19-13)10(18)9-7-5-4-6-8-9/h4-8H,15H2,1-3H3,(H,16,17)
InChIKey
KEHNGAHNKVLUSC-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(sc1C(=O)c1ccccc1)NC(C)(C)C
Isomeric Smiles
CC(C)(C)Nc1sc(c(n1)N)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.366924
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.8500183
LogD (pH = 7.4)
3.850346
Log P
3.8503504
Molar Refractivity
80.1126
Polarizability
29.389013
Polar Surface Area
68.01
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.24
LOG S
-4.05
Solubility (Water)
2.45e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation