Molecule

ID:6334

General Information
Structure
Molecular Formula
C₂₃H₁₇NO₆
Molecular Mass
403.38418
Exact Mass
403.10558727
Charge
0
InChI
InChI=1S/C23H17NO6/c25-20(26)12-16(10-14-6-3-5-13-4-1-2-7-17(13)14)24-21(27)18-9-8-15(23(29)30)11-19(18)22(24)28/h1-9,11,16H,10,12H2,(H,25,26)(H,29,30)/t16-/m1/s1
InChIKey
GPOKTQCDBPECSS-MRXNPFEDSA-N
Canonic Smiles
OC(=O)C[C@H](N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)Cc1cccc2c1cccc2
Isomeric Smiles
c12ccccc1cccc2C[C@H](CC(=O)O)N1C(=O)c2cc(C(=O)O)ccc2C1=O
Calculated Properties
JChem
Acid pKa
3.3332636
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.1131551
LogD (pH = 7.4)
-3.129174
Log P
3.3520563
Molar Refractivity
107.7397
Polarizability
41.439487
Polar Surface Area
111.98
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.39
LOG S
-4.8
Solubility (Water)
6.46e-03 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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