Molecule

ID:13933

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₃
Molecular Mass
198.21906
Exact Mass
198.10044232
Charge
0
InChI
InChI=1S/C9H14N2O3/c1-10-4-6-11(7-5-10)8(12)2-3-9(13)14/h2-3H,4-7H2,1H3,(H,13,14)/b3-2-
InChIKey
XRJMKVGLGTYEFE-IHWYPQMZSA-N
Canonic Smiles
CN1CCN(CC1)C(=O)/C=C\C(=O)O
Isomeric Smiles
N1(C(=O)/C=C\C(=O)O)CCN(CC1)C
Calculated Properties
JChem
Acid pKa
3.4612107
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.2495298
LogD (pH = 7.4)
-3.5893862
Log P
-3.2508764
Molar Refractivity
52.2727
Polarizability
19.642424
Polar Surface Area
60.85
Rotatable Bonds
2
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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