Molecule

ID:12580

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃S
Molecular Mass
235.34848
Exact Mass
235.11431856
Charge
0
InChI
InChI=1S/C12H17N3S/c13-11-15-14-10(16-11)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H2,13,15)
InChIKey
FBIPRWDBYYCKHA-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)C12CC3CC(C2)CC(C1)C3
Isomeric Smiles
C12CC3CC(C1)(CC(C2)C3)c1nnc(s1)N
Calculated Properties
JChem
Acid pKa
14.90402
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3297877
LogD (pH = 7.4)
2.3298025
Log P
2.3298028
Molar Refractivity
65.7482
Polarizability
24.53924
Polar Surface Area
51.8
Rotatable Bonds
1
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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