Molecule

ID:71503

General Information
Structure
Molecular Formula
C₁₆H₁₈N₂O₃
Molecular Mass
286.32572
Exact Mass
286.13174245
Charge
0
InChI
InChI=1S/C16H18N2O3/c1-21-12-8-6-11(7-9-12)17-10-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-3,6-9,13-14,17H,4-5,10H2,1H3
InChIKey
XITSOQZIMPFVRP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NCN1C(=O)C2C(C1=O)CC=CC2
Isomeric Smiles
COc1ccc(cc1)NCN1C(=O)C2C(C1=O)CC=CC2
Calculated Properties
JChem
Acid pKa
18.88117
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5919245
LogD (pH = 7.4)
1.6064076
Log P
1.6065955
Molar Refractivity
80.399
Polarizability
30.152693
Polar Surface Area
58.64
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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