Molecule

ID:91306

General Information
Structure
Molecular Formula
C₁₂H₁₁N₇
Molecular Mass
253.26264
Exact Mass
253.10759339
Charge
0
InChI
InChI=1S/C12H11N7/c1-6-4-8-9(15-7(2)5-14-8)10-11(6)19(3)12(16-10)17-18-13/h4-5H,1-3H3
InChIKey
APCQHYAQHVJZMQ-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1nc2c(n1C)c(C)cc1c2nc(C)cn1
Isomeric Smiles
Cn1c(N=[N+]=[N-])nc2c1c(C)cc1ncc(C)nc21
Calculated Properties
JChem
Acid pKa
4.195423
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.4443777
LogD (pH = 7.4)
2.4443781
Log P
2.5584238
Molar Refractivity
70.6512
Polarizability
27.997908
Polar Surface Area
73.03
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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