Molecule

ID:52021

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂S
Molecular Mass
180.26998
Exact Mass
180.07211939
Charge
0
InChI
InChI=1S/C9H12N2S/c10-9(12)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,10,11,12)
InChIKey
OFVGPHQYOCKLLM-UHFFFAOYSA-N
Canonic Smiles
NC(=S)NCCc1ccccc1
Isomeric Smiles
N(C(=S)N)CCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.770979
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
1.7628461
LogD (pH = 7.4)
1.7628461
Log P
1.7628461
Molar Refractivity
55.3978
Polarizability
21.59411
Polar Surface Area
38.05
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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