Molecule

ID:2280

General Information
Structure
Molecular Formula
C₂₃H₂₄N₄O
Molecular Mass
372.46286
Exact Mass
372.19501141
Charge
0
InChI
InChI=1S/C23H24N4O/c1-2-14-12-26-13-19-7-8-20(11-21(14)19)27-23(28)18-6-4-15-9-17(22(24)25)5-3-16(15)10-18/h3-11,14,26H,2,12-13H2,1H3,(H3,24,25)(H,27,28)/t14-/m0/s1
InChIKey
LVNMYQLXKMSQTG-AWEZNQCLSA-N
Canonic Smiles
CC[C@H]1CNCc2c1cc(cc2)NC(=O)c1ccc2c(c1)ccc(c2)C(=N)N
Isomeric Smiles
CC[C@H]1CNCc2c1cc(NC(=O)c1ccc3cc(ccc3c1)C(=N)N)cc2
Calculated Properties
JChem
Acid pKa
12.147241
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.1873825
LogD (pH = 7.4)
-0.99365455
Log P
3.0755415
Molar Refractivity
125.3444
Polarizability
44.110725
Polar Surface Area
91.0
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.53
LOG S
-4.84
Solubility (Water)
5.38e-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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