Molecule

ID:52154

General Information
Structure
Molecular Formula
C₁₀H₁₅N₃S
Molecular Mass
209.3112
Exact Mass
209.0986685
Charge
0
InChI
InChI=1S/C10H15N3S/c1-8-2-4-9(5-3-8)6-7-12-10(14)13-11/h2-5H,6-7,11H2,1H3,(H2,12,13,14)
InChIKey
KWOCYSPVVMXDPN-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)NCCc1ccc(cc1)C
Isomeric Smiles
NNC(=S)NCCc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
13.99943
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
1.9701833
LogD (pH = 7.4)
1.9796695
Log P
1.9797918
Molar Refractivity
64.9231
Polarizability
24.779276
Polar Surface Area
50.08
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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