Molecule

ID:2268

General Information
Structure
Molecular Formula
C₂₀H₂₂N₂O₆
Molecular Mass
386.39848
Exact Mass
386.14778643
Charge
0
InChI
InChI=1S/C20H22N2O6/c1-12-2-4-15(5-3-12)28-11-14(6-7-23)22-17-9-13(8-16(21)20(26)27)18(24)10-19(17)25/h2-7,9-10,16,22,24-25H,8,11,21H2,1H3,(H,26,27)/b14-6-/t16-/m0/s1
InChIKey
FSNBWEOGSXUNGF-VCXBKZMZSA-N
Canonic Smiles
O=C/C=C(\Nc1cc(C[C@@H](C(=O)O)N)c(cc1O)O)/COc1ccc(cc1)C
Isomeric Smiles
Cc1ccc(OC/C(=C/C=O)/Nc2cc(C[C@H](N)C(=O)O)c(O)cc2O)cc1
Calculated Properties
JChem
Acid pKa
1.6904135
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-0.67389154
LogD (pH = 7.4)
-0.68619496
Log P
-0.6739112
Molar Refractivity
106.0182
Polarizability
39.507492
Polar Surface Area
142.11
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.37
LOG S
-4.05
Solubility (Water)
3.42e-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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