Molecule

ID:21256

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₂O₇
Molecular Mass
352.3392
Exact Mass
352.12705099
Charge
0
InChI
InChI=1S/C16H20N2O7/c1-16(2,3)25-15(21)17-9-12(8-13(17)14(19)20)24-11-6-4-5-10(7-11)18(22)23/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13-/m0/s1
InChIKey
NKHQBHKCUHCTPO-STQMWFEESA-N
Canonic Smiles
O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1cccc(c1)[N+](=O)[O-])OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc([N+](=O)[O-])ccc1
Calculated Properties
JChem
Acid pKa
3.1153953
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.04385485
LogD (pH = 7.4)
-1.1466901
Log P
2.3124897
Molar Refractivity
85.9619
Polarizability
33.152164
Polar Surface Area
121.89
Rotatable Bonds
6
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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