Molecule

ID:6390

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅N₅O₂S
Molecular Mass
353.3983
Exact Mass
353.09464575
Charge
0
InChI
InChI=1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23)
InChIKey
UOPQHPBCVYHSFF-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1c(C#N)c(N)nc2c1c(N)c(s2)C(=O)N
Isomeric Smiles
N#Cc1c(N)nc2sc(C(=O)N)c(N)c2c1c1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
15.039838
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
2.2712038
LogD (pH = 7.4)
2.2712038
Log P
2.2712038
Molar Refractivity
97.8402
Polarizability
37.19307
Polar Surface Area
141.04
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.95
LOG S
-4.0
Solubility (Water)
3.53e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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