Molecule

ID:121858

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃
Molecular Mass
211.26242
Exact Mass
211.11094743
Charge
0
InChI
InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)
InChIKey
OWRCNXZUPFZXOS-UHFFFAOYSA-N
Canonic Smiles
N=C(Nc1ccccc1)Nc1ccccc1
Isomeric Smiles
C(=N)(Nc1ccccc1)Nc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
1.28
LogD (pH = 5.5)
0.73
Log P
3.13
Rotatable Bonds
2
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.38
Polar Surface Area
47.91
Polarizability
23.32
Molar Refractivity
78.52
LOG S
-3.60
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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