Molecule

ID:47568

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₂O₇
Molecular Mass
366.36578
Exact Mass
366.14270105
Charge
0
InChI
InChI=1S/C17H22N2O7/c1-10-5-6-14(12(7-10)19(23)24)25-11-8-13(15(20)21)18(9-11)16(22)26-17(2,3)4/h5-7,11,13H,8-9H2,1-4H3,(H,20,21)/t11-,13-/m0/s1
InChIKey
QINLXKMNTVAZGX-AAEUAGOBSA-N
Canonic Smiles
Cc1ccc(c(c1)[N+](=O)[O-])O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
[C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
3.0967977
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.45231217
LogD (pH = 7.4)
-0.6359975
Log P
2.8259113
Molar Refractivity
91.0031
Polarizability
34.90343
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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