Molecule

ID:74299

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c15-11(14-7-5-13-6-8-14)9-3-1-2-4-10(9)12(16)17/h1-4,13H,5-8H2,(H,16,17)
InChIKey
FZYJHCSEASCMOO-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1C(=O)O)N1CCNCC1
Isomeric Smiles
O=C(N1CCNCC1)c1ccccc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.6560822
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.0769246
LogD (pH = 7.4)
-2.1956768
Log P
-2.0774708
Molar Refractivity
62.9414
Polarizability
23.684982
Polar Surface Area
69.64
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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