Molecule

ID:114154

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-2-3-7-4-8(12)11(6-10-7)5-9(13)14/h4,6H,2-3,5H2,1H3,(H,13,14)
InChIKey
LBEQLNOUFPVMFL-UHFFFAOYSA-N
Canonic Smiles
CCCc1ncn(c(=O)c1)CC(=O)O
Isomeric Smiles
n1(c(=O)cc(nc1)CCC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.887404
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.305603
LogD (pH = 7.4)
-2.9074275
Log P
0.3130405
Molar Refractivity
50.7846
Polarizability
18.866688
Polar Surface Area
69.97
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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