Molecule

ID:125881

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃O₄
Molecular Mass
315.32388
Exact Mass
315.12190604
Charge
0
InChI
InChI=1S/C16H17N3O4/c1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23/h2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20)/t11-,15-/m0/s1
InChIKey
VGQOVCHZGQWAOI-NHYWBVRUSA-N
Canonic Smiles
Cc1ccc2c(c1O)N[C@@H](O)[C@H]1N(C2=O)C=C(C1)/C=C/C(=O)N
Isomeric Smiles
Cc1ccc2C(=O)N3C=C(C[C@H]3[C@H](O)Nc2c1O)/C=C/C(=O)N
Calculated Properties
JChem
Acid pKa
9.729872
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
0.5487334
LogD (pH = 7.4)
0.54681885
Log P
0.5488048
Molar Refractivity
86.5758
Polarizability
31.35469
Polar Surface Area
115.89
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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