Molecule

ID:116362

General Information
Structure
Molecular Formula
C₁₅H₁₈N₄S
Molecular Mass
286.39522
Exact Mass
286.1252176
Charge
0
InChI
InChI=1S/C15H18N4S/c1-11-8-12(2)14-13(9-11)18-15(20-14)17-4-3-6-19-7-5-16-10-19/h5,7-10H,3-4,6H2,1-2H3,(H,17,18)
InChIKey
FYYAQYXQDBVDHS-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)nc(s2)NCCCn1cncc1
Isomeric Smiles
n1c(sc2c1cc(cc2C)C)NCCCn1cncc1
Calculated Properties
JChem
Acid pKa
16.168985
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7033122
LogD (pH = 7.4)
3.195198
Log P
3.2642293
Molar Refractivity
83.6841
Polarizability
32.127228
Polar Surface Area
42.74
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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