Molecule

ID:102

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₃
Molecular Mass
177.2462
Exact Mass
177.1265975
Charge
0
InChI
InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)
InChIKey
NIVZHWNOUVJHKV-UHFFFAOYSA-N
Canonic Smiles
CN/C(=N\C)/NCc1ccccc1
Isomeric Smiles
N(Cc1ccccc1)/C(=N/C)/NC
Calculated Properties
JChem
LogD (pH = 7.4)
-1.15
LogD (pH = 5.5)
-1.15
Log P
1.27
Rotatable Bonds
2
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
12.41
Polar Surface Area
36.42
Polarizability
20.44
Molar Refractivity
54.50
LOG S
-1.23
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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