Molecule

ID:5789

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₂S
Molecular Mass
291.36868
Exact Mass
291.1041478
Charge
0
InChI
InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
InChIKey
NGOGFTYYXHNFQH-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(c1cccc2c1ccnc2)N1CCNCCC1
Isomeric Smiles
O=S(=O)(N1CCNCCC1)c1cccc2c1ccnc2
Calculated Properties
JChem
LogD (pH = 7.4)
-0.40
LogD (pH = 5.5)
-2.14
Log P
0.32
Rotatable Bonds
1
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
8.04
Polar Surface Area
62.30
Polarizability
29.82
Molar Refractivity
77.92
LOG S
-2.34
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation