Molecule

ID:4859

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₆O
Molecular Mass
318.33266
Exact Mass
318.1229091
Charge
0
InChI
InChI=1S/C17H14N6O/c18-16(19)10-6-7-11-12(8-10)21-17(20-11)14-15(24)13(22-23-14)9-4-2-1-3-5-9/h1-8,24H,(H3,18,19)(H,20,21)(H,22,23)
InChIKey
CKSIVONWCYACAP-UHFFFAOYSA-N
Canonic Smiles
Oc1c([nH]nc1c1nc2c([nH]1)ccc(c2)C(=N)N)c1ccccc1
Isomeric Smiles
c1(ccc2c(c1)nc([nH]2)c1c(O)c([nH]n1)c1ccccc1)C(=N)N
Calculated Properties
JChem
Acid pKa
6.805909
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
1.1013404
LogD (pH = 7.4)
2.3110795
Log P
2.377821
Molar Refractivity
112.0526
Polarizability
37.023647
Polar Surface Area
127.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.2
LOG S
-3.99
Solubility (Water)
3.24e-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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