Molecule

ID:5779

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇ClN₂O₅
Molecular Mass
410.89178
Exact Mass
410.16084965
Charge
0
InChI
InChI=1S/C20H27ClN2O5/c1-20(2,3)28-19(26)22-12-17(24)23-9-5-8-16(23)13-27-18(25)11-14-6-4-7-15(21)10-14/h4,6-7,10,16H,5,8-9,11-13H2,1-3H3,(H,22,26)/t16-/m0/s1
InChIKey
ONXGIEJBNQLITK-INIZCTEOSA-N
Canonic Smiles
O=C(Cc1cccc(c1)Cl)OC[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C
Isomeric Smiles
C(C(=O)OC[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C)c1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
13.457539
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6400037
LogD (pH = 7.4)
2.6400034
Log P
2.6400037
Molar Refractivity
104.6737
Polarizability
41.19977
Polar Surface Area
84.94
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.74
LOG S
-4.15
Solubility (Water)
2.90e-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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