Molecule

ID:91274

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h1-2,7,10H,3-6H2
InChIKey
SADPINFEWFPMEA-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccco1)N1CCNCC1
Isomeric Smiles
o1cccc1C(=O)N1CCNCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.4783638
LogD (pH = 7.4)
-0.7644904
Log P
-0.20444347
Molar Refractivity
48.0761
Polarizability
18.227156
Polar Surface Area
45.48
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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