Molecule

ID:3267

General Information
Structure
Molecular Formula
C₁₄H₁₅N₇
Molecular Mass
281.3158
Exact Mass
281.13889352
Charge
0
InChI
InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)
InChIKey
XNYZHCFCZNMTFY-UHFFFAOYSA-N
Canonic Smiles
NC(=N)c1ccc(cc1)N/N=N/c1ccc(cc1)C(=N)N
Isomeric Smiles
c1(ccc(cc1)C(=N)N)N/N=N/c1ccc(cc1)C(=N)N
Calculated Properties
JChem
LogD (pH = 7.4)
-3.04
LogD (pH = 5.5)
-3.07
Log P
1.76
Rotatable Bonds
5
H Donor
5
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
12.07
Polar Surface Area
136.49
Polarizability
30.16
Molar Refractivity
108.73
LOG S
-4.18
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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