Molecule

ID:5575

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂N₂O₃
Molecular Mass
362.42168
Exact Mass
362.16304257
Charge
0
InChI
InChI=1S/C22H22N2O3/c23-21(25)15-7-4-6-14(12-15)13-24-19-11-3-1-2-8-16(19)17-9-5-10-18(20(17)24)22(26)27/h4-7,9-10,12H,1-3,8,11,13H2,(H2,23,25)(H,26,27)
InChIKey
GKBQRPKZHUFGOB-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cccc(c1)Cn1c2CCCCCc2c2c1c(ccc2)C(=O)O
Isomeric Smiles
OC(=O)c1c2c(c3CCCCCc3n2Cc2cc(C(=O)N)ccc2)ccc1
Calculated Properties
JChem
Acid pKa
3.0918221
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8110535
LogD (pH = 7.4)
0.72666925
Log P
4.1892967
Molar Refractivity
105.1031
Polarizability
40.367092
Polar Surface Area
85.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.66
LOG S
-5.05
Solubility (Water)
3.25e-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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