Molecule

ID:4901

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉ClN₄O₅
Molecular Mass
430.84166
Exact Mass
430.10439741
Charge
0
InChI
InChI=1S/C20H19ClN4O5/c1-26-14-8-11(9-15(27-2)18(14)28-3)23-20-22-7-6-16(25-20)24-17-12(21)4-5-13-19(17)30-10-29-13/h4-9H,10H2,1-3H3,(H2,22,23,24,25)
InChIKey
HMKLUOPMOJOUDZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Nc2nccc(n2)Nc2c(Cl)ccc3c2OCO3)cc(c1OC)OC
Isomeric Smiles
COc1cc(Nc2nccc(Nc3c4OCOc4ccc3Cl)n2)cc(OC)c1OC
Calculated Properties
JChem
Acid pKa
12.627549
H Acceptors
9
H Donor
2
LogD (pH = 5.5)
3.8364825
LogD (pH = 7.4)
3.9553263
Log P
3.957095
Molar Refractivity
109.9155
Polarizability
41.987885
Polar Surface Area
95.99
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.45
LOG S
-3.91
Solubility (Water)
5.29e-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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