Molecule

ID:1645

General Information
Structure
Molecular Formula
C₁₇H₁₄N₈O
Molecular Mass
346.34606
Exact Mass
346.12905711
Charge
0
InChI
InChI=1S/C17H14N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
InChIKey
VVVXDHROXQUONB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nc2c([nH]1)ccc(c2)C(=N)N)c1nc2c([nH]1)ccc(c2)C(=N)N
Isomeric Smiles
NC(=N)c1ccc2[nH]c(nc2c1)C(=O)c1[nH]c2ccc(cc2n1)C(=N)N
Calculated Properties
JChem
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-4.233446
LogD (pH = 7.4)
-4.399928
Log P
-3.4014559
Molar Refractivity
116.7539
Polarizability
38.023384
Polar Surface Area
174.17
Rotatable Bonds
4
Lipinski's Rule of Five
false
Acid pKa
7.4667897
ALOGPS 2.1
Log P
0.15
LOG S
-4.41
Solubility (Water)
1.63e-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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