Molecule

ID:23933

General Information
Structure
Molecular Formula
C₁₃H₁₇N₃S
Molecular Mass
247.35918
Exact Mass
247.11431856
Charge
0
InChI
InChI=1S/C13H17N3S/c1-2-3-4-5-10-6-8-11(9-7-10)12-15-16-13(14)17-12/h6-9H,2-5H2,1H3,(H2,14,16)
InChIKey
LWVUAUKYRCXIKQ-UHFFFAOYSA-N
Canonic Smiles
CCCCCc1ccc(cc1)c1nnc(s1)N
Isomeric Smiles
c1(c2ccc(cc2)CCCCC)nnc(s1)N
Calculated Properties
JChem
Acid pKa
14.897905
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9200752
LogD (pH = 7.4)
3.920082
Log P
3.9200823
Molar Refractivity
84.1097
Polarizability
27.774553
Polar Surface Area
51.8
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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