Molecule

ID:5973

General Information
Structure
Molecular Formula
C₁₇H₁₅N₅O₂
Molecular Mass
321.3333
Exact Mass
321.12257475
Charge
0
InChI
InChI=1S/C17H15N5O2/c1-22-15-12(14(21-22)16(23)24)8-7-10-9-18-17(20-13(10)15)19-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,23,24)(H,18,19,20)
InChIKey
ZOBRPBVIEUWYJR-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(c2c1c1nc(ncc1CC2)Nc1ccccc1)C(=O)O
Isomeric Smiles
c1nc(nc2c1CCc1c2n(nc1C(=O)O)C)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
3.1878989
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.81960154
LogD (pH = 7.4)
-0.29992902
Log P
2.8520591
Molar Refractivity
99.864
Polarizability
33.92726
Polar Surface Area
92.93
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.62
LOG S
-3.12
Solubility (Water)
2.44e-01 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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