Molecule

ID:4679

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁N₃O₅
Molecular Mass
383.39784
Exact Mass
383.14812079
Charge
0
InChI
InChI=1S/C20H21N3O5/c24-19(18-16-11-23(20(25)22-26)12-17(27-16)28-18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,26H,10-12H2,(H,21,24)(H,22,25)/t16-,17-,18+/m0/s1
InChIKey
PPLDARNGJSQINK-OKZBNKHCSA-N
Canonic Smiles
ONC(=O)N1C[C@@H]2O[C@H](C1)O[C@H]2C(=O)NCc1ccc(cc1)c1ccccc1
Isomeric Smiles
O=C([C@@H]1O[C@H]2CN(C[C@@H]1O2)C(=O)NO)NCc1ccc(cc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.042815
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.5073401
LogD (pH = 7.4)
1.506378
Log P
1.5073524
Molar Refractivity
99.555
Polarizability
40.11271
Polar Surface Area
100.13
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.34
LOG S
-2.92
Solubility (Water)
4.58e-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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