Molecule

ID:12758

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄S
Molecular Mass
232.30478
Exact Mass
232.0782674
Charge
0
InChI
InChI=1S/C11H12N4S/c1-8(2)7-15-10(13-14-11(15)16)9-3-5-12-6-4-9/h3-6H,1,7H2,2H3,(H,14,16)
InChIKey
GYHJQLOQTQUOHY-UHFFFAOYSA-N
Canonic Smiles
CC(=C)Cn1c(S)nnc1c1ccncc1
Isomeric Smiles
n1nc(n(c1S)CC(=C)C)c1ccncc1
Calculated Properties
JChem
Acid pKa
7.8497415
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.666494
LogD (pH = 7.4)
1.5508363
Log P
1.6771663
Molar Refractivity
77.9982
Polarizability
25.828815
Polar Surface Area
43.6
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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