Molecule

ID:4682

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₆N₄O₄
Molecular Mass
388.37614
Exact Mass
388.11715501
Charge
0
InChI
InChI=1S/C21H16N4O4/c1-14-10-20(28-17-6-7-18-19(11-17)27-13-26-18)24-21(23-14)29-16-4-2-15(3-5-16)25-9-8-22-12-25/h2-12H,13H2,1H3
InChIKey
QQBNDYARFVOEGW-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(Oc2ccc(cc2)n2ccnc2)nc(c1)Oc1ccc2c(c1)OCO2
Isomeric Smiles
c1c2OCOc2ccc1Oc1nc(nc(c1)C)Oc1ccc(cc1)n1ccnc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.5784163
LogD (pH = 7.4)
3.1815245
Log P
3.2195
Molar Refractivity
113.7702
Polarizability
40.520958
Polar Surface Area
80.52
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.79
LOG S
-4.02
Solubility (Water)
3.70e-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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