Molecule

ID:122070

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂O₆
Molecular Mass
332.30804
Exact Mass
332.10083624
Charge
0
InChI
InChI=1S/C16H16N2O6/c1-3-18-6-10(15(20)17-8(2)16(21)22)14(19)9-4-12-13(5-11(9)18)24-7-23-12/h4-6,8H,3,7H2,1-2H3,(H,17,20)(H,21,22)/t8-/m0/s1
InChIKey
QVLZAVLZSWYWGD-QMMMGPOBSA-N
Canonic Smiles
CCn1cc(C(=O)N[C@H](C(=O)O)C)c(=O)c2c1cc1OCOc1c2
Isomeric Smiles
c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.203247
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.4576958
LogD (pH = 7.4)
-2.628258
Log P
0.81662786
Molar Refractivity
83.1407
Polarizability
31.449795
Polar Surface Area
105.17
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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