Molecule

ID:4661

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₄N₄O₄
Molecular Mass
374.34956
Exact Mass
374.10150495
Charge
0
InChI
InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2
InChIKey
XPXGYINSBORUMM-UHFFFAOYSA-N
Canonic Smiles
c1cc(Oc2ccc3c(c2)OCO3)nc(n1)Oc1ccc(cc1)n1cncc1
Isomeric Smiles
c1c2OCOc2ccc1Oc1nc(ncc1)Oc1ccc(cc1)n1ccnc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.4078605
LogD (pH = 7.4)
3.010925
Log P
3.0489
Molar Refractivity
109.1787
Polarizability
38.759228
Polar Surface Area
80.52
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.5
LOG S
-3.71
Solubility (Water)
7.27e-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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