Molecule

ID:5181

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₆N₄O₂
Molecular Mass
366.45674
Exact Mass
366.20557609
Charge
0
InChI
InChI=1S/C21H26N4O2/c1-14-6-7-16(20(26)23-11-10-15-4-2-3-5-15)12-18(14)21(27)25-17-8-9-19(22)24-13-17/h6-9,12-13,15H,2-5,10-11H2,1H3,(H2,22,24)(H,23,26)(H,25,27)
InChIKey
CLEGTVIMOPPIBR-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cn1)NC(=O)c1cc(ccc1C)C(=O)NCCC1CCCC1
Isomeric Smiles
C1CCCC1CCNC(=O)c1cc(c(cc1)C)C(=O)Nc1ccc(N)nc1
Calculated Properties
JChem
Acid pKa
11.745995
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.734629
LogD (pH = 7.4)
3.2230394
Log P
3.237057
Molar Refractivity
109.2868
Polarizability
39.936687
Polar Surface Area
97.11
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.26
LOG S
-4.74
Solubility (Water)
6.62e-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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