Molecule

ID:103921

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₅
Molecular Mass
177.20644
Exact Mass
177.10144538
Charge
0
InChI
InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)
InChIKey
CUQCMXFWIMOWRP-UHFFFAOYSA-N
Canonic Smiles
N/C(=N\C(=N)N)/Nc1ccccc1
Isomeric Smiles
NC(=N)/N=C(\N)/Nc1ccccc1
Calculated Properties
JChem
Acid pKa
19.774036
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.0969825
LogD (pH = 7.4)
-2.0851996
Log P
0.28632647
Molar Refractivity
62.6136
Polarizability
18.874472
Polar Surface Area
100.28
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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