Molecule

ID:61363

General Information
Structure
Molecular Formula
C₁₂H₁₅N₃S
Molecular Mass
233.3326
Exact Mass
233.0986685
Charge
0
InChI
InChI=1S/C12H15N3S/c1-8-5-10-11(6-9(8)2)15(7-14-10)4-3-12(13)16/h5-7H,3-4H2,1-2H3,(H2,13,16)
InChIKey
WSUXYRZPTWFQOK-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2c(cc1C)ncn2CCC(=S)N
Isomeric Smiles
n1c2c(n(c1)CCC(=S)N)cc(c(c2)C)C
Calculated Properties
JChem
Acid pKa
12.797619
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.6996789
LogD (pH = 7.4)
2.2815661
Log P
2.307946
Molar Refractivity
70.5447
Polarizability
28.324377
Polar Surface Area
43.84
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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