Molecule

ID:53154

General Information
Structure
Molecular Formula
C₁₆H₁₇N₃O₄
Molecular Mass
315.32388
Exact Mass
315.12190604
Charge
0
InChI
InChI=1S/C16H17N3O4/c20-14-12-6-8-19(9-7-13(12)17-15(21)18-14)16(22)23-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,17,18,20,21)
InChIKey
AWRLIPKSEFZOCO-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2CCN(CCc2c(=O)[nH]1)C(=O)OCc1ccccc1
Isomeric Smiles
C1Cc2c(CCN1C(=O)OCc1ccccc1)c(=O)[nH]c(=O)[nH]2
Calculated Properties
JChem
Acid pKa
9.697577
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.56122696
LogD (pH = 7.4)
0.55909586
Log P
0.5612542
Molar Refractivity
83.0572
Polarizability
31.420507
Polar Surface Area
87.74
Rotatable Bonds
3
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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