Molecule

ID:52118

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃S
Molecular Mass
195.28462
Exact Mass
195.08301843
Charge
0
InChI
InChI=1S/C9H13N3S/c1-2-7-5-3-4-6-8(7)11-9(13)12-10/h3-6H,2,10H2,1H3,(H2,11,12,13)
InChIKey
CVYAVYZOGZJQHT-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1ccccc1CC
Isomeric Smiles
NNC(=S)Nc1c(cccc1)CC
Calculated Properties
JChem
Acid pKa
9.459385
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.4224224
LogD (pH = 7.4)
2.4251316
Log P
2.4287946
Molar Refractivity
61.7149
Polarizability
22.929523
Polar Surface Area
50.08
Rotatable Bonds
2
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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