Molecule

ID:29992

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄N₂O₄
Molecular Mass
332.39416
Exact Mass
332.17360726
Charge
0
InChI
InChI=1S/C16H20N2O2.C2H4O2/c1-9(2)7-13-15-11(8-14(17-13)16(19)20)10-5-3-4-6-12(10)18-15;1-2(3)4/h3-6,9,13-14,17-18H,7-8H2,1-2H3,(H,19,20);1H3,(H,3,4)
InChIKey
IZADRNUZYBKDPP-UHFFFAOYSA-N
Canonic Smiles
CC(CC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O)C.CC(=O)O
Isomeric Smiles
c12c(c3c([nH]1)cccc3)CC(NC2CC(C)C)C(=O)O.O=C(O)C
Calculated Properties
JChem
Acid pKa
2.174881
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.48158512
LogD (pH = 7.4)
0.476638
Log P
0.48155984
Molar Refractivity
77.5019
Polarizability
31.577616
Polar Surface Area
65.12
Rotatable Bonds
3
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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