Molecule

ID:27897

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃S
Molecular Mass
245.3433
Exact Mass
245.0986685
Charge
0
InChI
InChI=1S/C13H15N3S/c1-2-10-16-12(14-15-13(16)17)9-8-11-6-4-3-5-7-11/h2-7H,1,8-10H2,(H,15,17)
InChIKey
SUVDKGDAFNEOAN-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(CCc2ccccc2)nnc1S
Isomeric Smiles
n1(c(nnc1CCc1ccccc1)S)CC=C
Calculated Properties
JChem
Acid pKa
8.102602
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0272467
LogD (pH = 7.4)
2.9533148
Log P
3.0286803
Molar Refractivity
74.5351
Polarizability
27.739912
Polar Surface Area
30.71
Rotatable Bonds
5
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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