Molecule

ID:116376

General Information
Structure
Molecular Formula
C₁₃H₁₉N₃S
Molecular Mass
249.37506
Exact Mass
249.12996862
Charge
0
InChI
InChI=1S/C13H19N3S/c1-9-7-11-12(8-10(9)2)17-13(15-11)14-5-6-16(3)4/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKey
XDGXQOPLCZXTTH-UHFFFAOYSA-N
Canonic Smiles
CN(CCNc1sc2c(n1)cc(c(c2)C)C)C
Isomeric Smiles
n1c(sc2c1cc(c(c2)C)C)NCCN(C)C
Calculated Properties
JChem
Acid pKa
15.204998
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.34080932
LogD (pH = 7.4)
2.0725017
Log P
3.315987
Molar Refractivity
74.8973
Polarizability
29.179117
Polar Surface Area
28.16
Rotatable Bonds
4
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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