Molecule

ID:110147

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂S
Molecular Mass
184.30174
Exact Mass
184.10341952
Charge
0
InChI
InChI=1S/C9H16N2S/c1-2-7-10-9(12)11-8-5-3-4-6-8/h2,8H,1,3-7H2,(H2,10,11,12)
InChIKey
WCMFTGVKMDTZJD-UHFFFAOYSA-N
Canonic Smiles
C=CCNC(=S)NC1CCCC1
Isomeric Smiles
C=CCNC(=S)NC1CCCC1
Calculated Properties
JChem
Acid pKa
12.13968
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
2.059336
LogD (pH = 7.4)
2.0593283
Log P
2.0593395
Molar Refractivity
56.5028
Polarizability
22.066126
Polar Surface Area
24.06
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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