Molecule

ID:4576

General Information
Structure
Molecular Formula
C₂₂H₁₅NO₆
Molecular Mass
389.3576
Exact Mass
389.08993721
Charge
0
InChI
InChI=1S/C22H15NO6/c24-19-16-9-8-14(21(26)27)10-17(16)20(25)23(19)18(22(28)29)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10,18H,11H2,(H,26,27)(H,28,29)/t18-/m1/s1
InChIKey
CZNPWASYMRBJCX-GOSISDBHSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)C(=O)N(C2=O)[C@@H](C(=O)O)Cc1cccc2c1cccc2
Isomeric Smiles
c12ccccc1cccc2C[C@H](C(=O)O)N1C(=O)c2cc(C(=O)O)ccc2C1=O
Calculated Properties
JChem
Acid pKa
3.0727475
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.90720975
LogD (pH = 7.4)
-3.5288503
Log P
3.2672327
Molar Refractivity
103.1154
Polarizability
39.603172
Polar Surface Area
111.98
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.33
LOG S
-4.76
Solubility (Water)
6.74e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation