Molecule

ID:115536

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₅OS
Molecular Mass
301.3668
Exact Mass
301.09973113
Charge
0
InChI
InChI=1S/C14H15N5OS/c1-8(2)9-7-13(20)17-14(16-9)19-12(15)6-10(18-19)11-4-3-5-21-11/h3-8H,15H2,1-2H3,(H,16,17,20)
InChIKey
KWHMVJVSDMQNRB-UHFFFAOYSA-N
Canonic Smiles
CC(c1cc(=O)[nH]c(n1)n1nc(cc1N)c1cccs1)C
Isomeric Smiles
n1(c2nc(cc(=O)[nH]2)C(C)C)nc(cc1N)c1sccc1
Calculated Properties
JChem
Acid pKa
10.823915
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0022595
LogD (pH = 7.4)
2.0024388
Log P
2.0025878
Molar Refractivity
93.6136
Polarizability
31.742949
Polar Surface Area
85.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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