Molecule

ID:16942

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c1-11(7-9(12)13)6-8-4-2-3-5-10-8/h2-5H,6-7H2,1H3,(H,12,13)
InChIKey
ZWHPSRPVBRXIJM-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1ccccn1)CC(=O)O
Isomeric Smiles
c1(CN(CC(=O)O)C)ccccn1
Calculated Properties
JChem
Acid pKa
2.4694612
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0993166
LogD (pH = 7.4)
-2.861111
Log P
-2.073385
Molar Refractivity
48.0062
Polarizability
18.840088
Polar Surface Area
53.43
Rotatable Bonds
4
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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