Molecule

ID:38972

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₆
Molecular Mass
310.30252
Exact Mass
310.11648631
Charge
0
InChI
InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-5-4-6-10(7-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKey
OWTGPXDXLMNQKK-NSHDSACASA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
c1c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.316332
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.34235162
LogD (pH = 7.4)
-0.912894
Log P
2.5096967
Molar Refractivity
76.3098
Polarizability
29.477283
Polar Surface Area
118.77
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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