Molecule

ID:52106

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃S
Molecular Mass
195.28462
Exact Mass
195.08301843
Charge
0
InChI
InChI=1S/C9H13N3S/c1-12(2)8-5-3-7(4-6-8)11-9(10)13/h3-6H,1-2H3,(H3,10,11,13)
InChIKey
IETJMRDFWVXWMR-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1)NC(=S)N)C
Isomeric Smiles
N(C(=S)N)c1ccc(cc1)N(C)C
Calculated Properties
JChem
Acid pKa
9.65841
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.8029329
LogD (pH = 7.4)
1.872062
Log P
1.8753241
Molar Refractivity
62.0172
Polarizability
22.708694
Polar Surface Area
41.29
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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