Molecule

ID:71144

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉N₃OS
Molecular Mass
325.42796
Exact Mass
325.12488324
Charge
0
InChI
InChI=1S/C18H19N3OS/c1-12-5-4-8-21(10-12)18-19-15(17(22)20-18)9-13-11-23-16-7-3-2-6-14(13)16/h2-3,6-7,9,11-12H,4-5,8,10H2,1H3,(H,19,20,22)/b15-9-
InChIKey
YPQXGBAMSZPXNU-DHDCSXOGSA-N
Canonic Smiles
CC1CCCN(C1)C1=N/C(=C\c2csc3c2cccc3)/C(=O)N1
Isomeric Smiles
C1(=N/C(=C\c2c3c(sc2)cccc3)/C(=O)N1)N1CCCC(C1)C
Calculated Properties
JChem
Acid pKa
10.958553
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3777754
LogD (pH = 7.4)
3.3781674
Log P
3.3782802
Molar Refractivity
93.9297
Polarizability
36.35425
Polar Surface Area
44.7
Rotatable Bonds
1
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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