Molecule

ID:106613

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇N₃O₆
Molecular Mass
383.35478
Exact Mass
383.11173528
Charge
0
InChI
InChI=1S/C19H17N3O6/c23-17-11-10-16(18(24)20-14-6-8-15(9-7-14)22(26)27)21(17)19(25)28-12-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,20,24)/t16-/m0/s1
InChIKey
RHEUUTYLSPLBKY-INIZCTEOSA-N
Canonic Smiles
O=C([C@@H]1CCC(=O)N1C(=O)OCc1ccccc1)Nc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[O-][N+](=O)c1ccc(cc1)NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.157292
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.816989
LogD (pH = 7.4)
2.8169816
Log P
2.816989
Molar Refractivity
99.4919
Polarizability
37.212498
Polar Surface Area
121.53
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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