Molecule

ID:5694

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃N₅O
Molecular Mass
303.31802
Exact Mass
303.11201006
Charge
0
InChI
InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)
InChIKey
FPKSFXFWECAIBR-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Nc1c[nH]nc1c1nc2c([nH]1)cccc2
Isomeric Smiles
O=C(Nc1c[nH]nc1c1nc2ccccc2[nH]1)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.923798
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.057585
LogD (pH = 7.4)
3.0649388
Log P
3.0661933
Molar Refractivity
98.919
Polarizability
34.363464
Polar Surface Area
86.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.15
LOG S
-3.9
Solubility (Water)
3.86e-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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