Molecule

ID:5844

General Information
Structure
Molecular Formula
C₁₉H₁₅N₇O₂
Molecular Mass
373.3681
Exact Mass
373.12872276
Charge
0
InChI
InChI=1S/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-6,8-10,12-13H,7,11H2/b23-19+
InChIKey
PLQVWKCQWFFUFJ-FCDQGJHFSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)/N=C/1\N=CCC(=N1)c1cccc(c1)Cn1cncn1
Isomeric Smiles
c1ncnn1Cc1cc(ccc1)C1=N/C(=N/c2cc(ccc2)[N+](=O)[O-])/N=CC1
Calculated Properties
JChem
Acid pKa
17.613258
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
2.7595115
LogD (pH = 7.4)
2.7597349
Log P
2.7597375
Molar Refractivity
118.0967
Polarizability
37.869656
Polar Surface Area
113.61
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.62
LOG S
-3.78
Solubility (Water)
6.19e-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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