Molecule

ID:62191

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃N₅OS
Molecular Mass
369.48382
Exact Mass
369.16233138
Charge
0
InChI
InChI=1S/C19H23N5OS/c25-19-14-12-23(11-13-4-3-9-26-13)8-6-15(14)21-18-10-17(22-24(18)19)16-5-1-2-7-20-16/h3-4,9-10,16,20,25H,1-2,5-8,11-12H2
InChIKey
BKLCFAJESKRPDY-UHFFFAOYSA-N
Canonic Smiles
Oc1c2CN(CCc2nc2n1nc(c2)C1CCCCN1)Cc1cccs1
Isomeric Smiles
n12c(nc3c(c1O)CN(Cc1sccc1)CC3)cc(n2)C1NCCCC1
Calculated Properties
JChem
Log P
2.1319346
Molar Refractivity
112.3979
Polarizability
39.32887
Polar Surface Area
65.69
Rotatable Bonds
3
Lipinski's Rule of Five
true
Acid pKa
8.267994
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.0790842
LogD (pH = 7.4)
1.7270467
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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