Molecule

ID:21595

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₄
Molecular Mass
278.30372
Exact Mass
278.12665707
Charge
0
InChI
InChI=1S/C14H18N2O4/c1-20-12-5-3-2-4-10(12)9-16-7-6-15-14(19)11(16)8-13(17)18/h2-5,11H,6-9H2,1H3,(H,15,19)(H,17,18)
InChIKey
XACYTACCRYOQML-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1CN1CCNC(=O)C1CC(=O)O
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)O)Cc1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
3.3160813
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8697933
LogD (pH = 7.4)
-2.738292
Log P
-1.8342543
Molar Refractivity
72.4277
Polarizability
28.293224
Polar Surface Area
78.87
Rotatable Bonds
5
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
5
H Donor
2
Log P
-0.38
LOG S
-2.22
Polar Surface Area
78.87
Rotatable Bonds
5
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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