Molecule

ID:133794

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₂O₇
Molecular Mass
352.3392
Exact Mass
352.12705099
Charge
0
InChI
InChI=1S/C16H20N2O7/c1-10(14(21)18-12(15(22)23)7-8-13(19)20)17-16(24)25-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,17,24)(H,18,21)(H,19,20)(H,22,23)/t10-,12-/m0/s1
InChIKey
JMDKBDALNFZTOV-JQWIXIFHSA-N
Canonic Smiles
O=C(N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)C)OCc1ccccc1
Isomeric Smiles
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.3022304
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.9152162
LogD (pH = 7.4)
-5.8762546
Log P
0.69422984
Molar Refractivity
84.2651
Polarizability
33.070072
Polar Surface Area
142.03
Rotatable Bonds
10
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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