Molecule

ID:13426

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂
Molecular Mass
148.20498
Exact Mass
148.10004839
Charge
0
InChI
InChI=1S/C9H12N2/c1-2-8(6-10-5-1)7-11-9-3-4-9/h1-2,5-6,9,11H,3-4,7H2
InChIKey
BZFHAPIXJIHOOF-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cn1)CNC1CC1
Isomeric Smiles
c1cncc(c1)CNC1CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.2672315
LogD (pH = 7.4)
-0.80568826
Log P
0.7794868
Molar Refractivity
44.3603
Polarizability
17.60374
Polar Surface Area
24.92
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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