Molecule

ID:5242

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀ClN₃O₄
Molecular Mass
389.8328
Exact Mass
389.11423382
Charge
0
InChI
InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2
InChIKey
JLIRVZVVCCIAKG-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(O)c(cc1c1noc2c1cc(NCCN1CCOCC1)cc2)Cl
Isomeric Smiles
c1cc2c(cc1NCCN1CCOCC1)c(no2)c1cc(c(cc1O)O)Cl
Calculated Properties
JChem
Acid pKa
7.470049
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.3688247
LogD (pH = 7.4)
2.255459
Log P
2.3111248
Molar Refractivity
104.6459
Polarizability
41.54803
Polar Surface Area
90.99
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.19
LOG S
-3.23
Solubility (Water)
2.27e-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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