Molecule

ID:5580

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₅
Molecular Mass
290.27136
Exact Mass
290.09027156
Charge
0
InChI
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1
InChIKey
VAFNMNRKDDAKRM-NSHDSACASA-N
Canonic Smiles
O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)O)CC(=O)O
Isomeric Smiles
OC(=O)C[C@@H](C(=O)O)NC(=O)Cc1c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.7408154
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.5153381
LogD (pH = 7.4)
-4.636967
Log P
0.5314252
Molar Refractivity
71.7849
Polarizability
28.856733
Polar Surface Area
119.49
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.04
LOG S
-3.1
Solubility (Water)
2.28e-01 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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