Molecule

ID:75225

General Information
Structure
MolImage
Molecular Formula
C₄₄H₃₀N₄
Molecular Mass
614.7358
Exact Mass
614.24704698
Charge
0
InChI
InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38+,44-39-,44-40+
InChIKey
YNHJECZULSZAQK-AAZAXIOTSA-N
Canonic Smiles
c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c/2\cc/c(=C(\C3=N/C(=C(\c4[nH]c1cc4)/c1ccccc1)/C=C3)/c1ccccc1)/[nH]2)/c1ccccc1
Isomeric Smiles
N1=C2/C(=c\3/[nH]/c(=C(\c4ccccc4)/C4=N/C(=C(/c5ccccc5)\c5ccc([nH]5)/C(=C\1/C=C2)/c1ccccc1)/C=C4)/cc3)/c1ccccc1
Calculated Properties
JChem
Acid pKa
14.33949
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
11.145424
LogD (pH = 7.4)
11.219986
Log P
11.220981
Molar Refractivity
193.0014
Polarizability
85.83062
Polar Surface Area
57.36
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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