Molecule

ID:33686

General Information
Structure
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c1-3-11-7(2)8(6-10-11)4-5-9(12)13/h4-6H,3H2,1-2H3,(H,12,13)/b5-4+
InChIKey
YUDAQQKQCULJEW-SNAWJCMRSA-N
Canonic Smiles
Cc1c(/C=C/C(=O)O)cnn1CC
Isomeric Smiles
n1n(c(c(c1)/C=C/C(=O)O)C)CC
Calculated Properties
JChem
Acid pKa
4.3564534
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.05810721
LogD (pH = 7.4)
-1.8057868
Log P
1.1203156
Molar Refractivity
61.8616
Polarizability
18.392244
Polar Surface Area
55.12
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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