Molecule

ID:37533

General Information
Structure
Molecular Formula
C₁₁H₁₂N₂
Molecular Mass
172.22638
Exact Mass
172.10004839
Charge
0
InChI
InChI=1S/C11H12N2/c1-9-8-10(2)13(12-9)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKey
ULPMPUPEFBDQQA-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)C)c1ccccc1
Isomeric Smiles
c1(cc(nn1c1ccccc1)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.3886814
LogD (pH = 7.4)
2.3899791
Log P
2.3899958
Molar Refractivity
54.1609
Polarizability
20.974354
Polar Surface Area
17.82
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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