Molecule

ID:74629

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃S
Molecular Mass
235.34848
Exact Mass
235.11431856
Charge
0
InChI
InChI=1S/C12H17N3S/c1-9(2)7-10-3-5-11(6-4-10)8-14-15-12(13)16/h3-6,8-9H,7H2,1-2H3,(H3,13,15,16)
InChIKey
SGHWUUOQYKMTFX-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1ccc(cc1)/C=N/NC(=S)N)C
Isomeric Smiles
N(=C\c1ccc(cc1)CC(C)C)/NC(=S)N
Calculated Properties
JChem
Acid pKa
11.709437
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
3.3531477
LogD (pH = 7.4)
3.3548362
Log P
3.3548622
Molar Refractivity
73.0244
Polarizability
27.752237
Polar Surface Area
50.41
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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