Molecule

ID:132125

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀N₂O₇
Molecular Mass
340.3285
Exact Mass
340.12705099
Charge
0
InChI
InChI=1S/C15H20N2O7/c1-15(2,3)24-14(21)16-11(12(18)13(19)20)8-9-4-6-10(7-5-9)17(22)23/h4-7,11-12,18H,8H2,1-3H3,(H,16,21)(H,19,20)/t11-,12+/m1/s1
InChIKey
RSNWSFSGQPYINB-NEPJUHHUSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@@H]([C@@H](C(=O)O)O)Cc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
CC(C)(C)OC(=O)N[C@H](Cc1ccc(cc1)[N+](=O)[O-])[C@@H](C(=O)O)O
Calculated Properties
JChem
Acid pKa
3.231426
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.36835903
LogD (pH = 7.4)
-1.5603868
Log P
1.8793616
Molar Refractivity
83.2765
Polarizability
31.981709
Polar Surface Area
141.68
Rotatable Bonds
8
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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