Molecule

ID:131829

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₆
Molecular Mass
362.37708
Exact Mass
362.14778643
Charge
0
InChI
InChI=1S/C18H22N2O6/c1-3-12(2)16(17(23)26-20-14(21)9-10-15(20)22)19-18(24)25-11-13-7-5-4-6-8-13/h4-8,12,16H,3,9-11H2,1-2H3,(H,19,24)/t12-,16-/m0/s1
InChIKey
XQPVVBMUTQVELT-LRDDRELGSA-N
Canonic Smiles
CC[C@@H]([C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OCc1ccccc1)C
Isomeric Smiles
CC[C@H](C)[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.164198
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.285549
LogD (pH = 7.4)
2.2855482
Log P
2.285549
Molar Refractivity
90.3277
Polarizability
35.742462
Polar Surface Area
102.01
Rotatable Bonds
9
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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