Molecule

ID:5995

General Information
Structure
Molecular Formula
C₁₄H₁₆N₂O₅
Molecular Mass
292.28724
Exact Mass
292.10592162
Charge
0
InChI
InChI=1S/C14H16N2O5/c17-11(5-8-14(20)21)15-9-1-3-10(4-2-9)16-12(18)6-7-13(16)19/h1-4,11,15,17H,5-8H2,(H,20,21)/t11-/m0/s1
InChIKey
SUETUOGYOWOLNJ-NSHDSACASA-N
Canonic Smiles
O[C@H](Nc1ccc(cc1)N1C(=O)CCC1=O)CCC(=O)O
Isomeric Smiles
c1(ccc(cc1)N[C@H](CCC(=O)O)O)N1C(=O)CCC1=O
Calculated Properties
JChem
Acid pKa
4.2122126
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.5354617
LogD (pH = 7.4)
-3.2534375
Log P
-0.22832708
Molar Refractivity
73.8288
Polarizability
27.984531
Polar Surface Area
106.94
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.55
LOG S
-2.16
Solubility (Water)
2.03e+00 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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