Molecule

ID:5875

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₂O₆
Molecular Mass
342.30286
Exact Mass
342.08518618
Charge
0
InChI
InChI=1S/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1
InChIKey
JNRAPROKLOUIRA-AWEZNQCLSA-N
Canonic Smiles
O=C[C@@H](NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)O)CC(=O)O
Isomeric Smiles
c1c(cncc1C(=O)N[C@@H](CC(=O)O)C=O)c1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7025428
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-2.9067662
LogD (pH = 7.4)
-6.068528
Log P
-0.13159165
Molar Refractivity
85.9571
Polarizability
33.556618
Polar Surface Area
133.66
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.76
LOG S
-4.12
Solubility (Water)
2.60e-02 g/l
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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