Molecule

ID:33692

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c1-3-11-6-8(7(2)10-11)4-5-9(12)13/h4-6H,3H2,1-2H3,(H,12,13)/b5-4+
InChIKey
HCQQCFZNYLKPOS-SNAWJCMRSA-N
Canonic Smiles
Cc1nn(cc1/C=C/C(=O)O)CC
Isomeric Smiles
n1n(cc(c1C)/C=C/C(=O)O)CC
Calculated Properties
JChem
Acid pKa
4.353308
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.14366557
LogD (pH = 7.4)
-1.8871452
Log P
0.8681185
Molar Refractivity
61.3034
Polarizability
18.391094
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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