Molecule

ID:115972

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃S
Molecular Mass
261.38576
Exact Mass
261.12996862
Charge
0
InChI
InChI=1S/C14H19N3S/c1-10(2)11-4-3-5-12-13(11)16-14(18-12)17-8-6-15-7-9-17/h3-5,10,15H,6-9H2,1-2H3
InChIKey
MKXQDKMKTCWIAG-UHFFFAOYSA-N
Canonic Smiles
CC(c1cccc2c1nc(s2)N1CCNCC1)C
Isomeric Smiles
c1(nc2c(s1)cccc2C(C)C)N1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.70431453
LogD (pH = 7.4)
2.3156505
Log P
3.6148465
Molar Refractivity
75.9768
Polarizability
30.370792
Polar Surface Area
28.16
Rotatable Bonds
2
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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