Molecule

ID:4784

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₂N₄O₂
Molecular Mass
384.51508
Exact Mass
384.25252628
Charge
0
InChI
InChI=1S/C22H32N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h8-9,11-12,16,19H,1-7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1
InChIKey
DOTBZTLJSXFKCP-IBGZPJMESA-N
Canonic Smiles
O=C([C@@H]1CCCN1C(=O)CCC1CCCCC1)NCc1ccc(cc1)C(=N)N
Isomeric Smiles
N1([C@H](C(=O)NCc2ccc(C(=N)N)cc2)CCC1)C(=O)CCC1CCCCC1
Calculated Properties
JChem
Acid pKa
15.299458
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.09419486
LogD (pH = 7.4)
-0.085131206
Log P
2.3211482
Molar Refractivity
121.0125
Polarizability
42.599213
Polar Surface Area
99.28
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.87
LOG S
-4.09
Solubility (Water)
3.10e-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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