Molecule

ID:4307

General Information
Structure
Molecular Formula
C₂₂H₂₂N₄O₂
Molecular Mass
374.43568
Exact Mass
374.17427596
Charge
0
InChI
InChI=1S/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)
InChIKey
GTBUZLPQANSGGE-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)CNC(=O)c1ncnc(c1)C(=O)NCc1cccc(c1)C
Isomeric Smiles
c1(cc(C(=O)NCc2cccc(C)c2)ncn1)C(=O)NCc1cc(C)ccc1
Calculated Properties
JChem
Acid pKa
13.093822
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.4458578
LogD (pH = 7.4)
3.445857
Log P
3.4458578
Molar Refractivity
109.2361
Polarizability
40.61347
Polar Surface Area
83.98
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.97
LOG S
-4.7
Solubility (Water)
7.51e-03 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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