Molecule

ID:116232

General Information
Structure
Molecular Formula
C₁₂H₁₅N₃S
Molecular Mass
233.3326
Exact Mass
233.0986685
Charge
0
InChI
InChI=1S/C12H15N3S/c1-9-2-3-10-11(8-9)16-12(14-10)15-6-4-13-5-7-15/h2-3,8,13H,4-7H2,1H3
InChIKey
IZULRPMDKNPVCZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)sc(n2)N1CCNCC1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)C)N1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.022010835
LogD (pH = 7.4)
1.5932909
Log P
2.8832586
Molar Refractivity
66.8272
Polarizability
26.680182
Polar Surface Area
28.16
Rotatable Bonds
1
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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