Molecule
ID:118204
General Information
Molecular Formula
C₁₅H₂₃N₃S
Molecular Mass
277.42822
Exact Mass
277.16126875
Charge
0
InChI
InChI=1S/C15H23N3S/c1-5-18(6-2)8-7-16-15-17-13-10-11(3)9-12(4)14(13)19-15/h9-10H,5-8H2,1-4H3,(H,16,17)
InChIKey
BZKWOCYVPAUAQE-UHFFFAOYSA-N
Canonic Smiles
CCN(CCNc1nc2c(s1)c(C)cc(c2)C)CC
Isomeric Smiles
n1c(sc2c1cc(cc2C)C)NCCN(CC)CC
Calculated Properties
JChem
Acid pKa
15.581813
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7343454
LogD (pH = 7.4)
2.247058
Log P
4.029603
Molar Refractivity
84.3945
Polarizability
32.873703
Polar Surface Area
28.16
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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