Molecule

ID:128142

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄N₂O₂
Molecular Mass
336.42746
Exact Mass
336.18377802
Charge
0
InChI
InChI=1S/C21H24N2O2/c1-13-4-6-17-16(10-13)15-8-9-22-18(21(15)23-17)11-14-5-7-19(24-2)20(12-14)25-3/h4-7,10,12,18,22-23H,8-9,11H2,1-3H3
InChIKey
GDAJGLDMCDMPIR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)CC1NCCc2c1[nH]c1c2cc(cc1)C
Isomeric Smiles
c1cc(C)cc2c1[nH]c1c2CCNC1Cc1cc(OC)c(cc1)OC
Calculated Properties
JChem
Acid pKa
16.606283
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7632774
LogD (pH = 7.4)
2.1203337
Log P
3.8612266
Molar Refractivity
100.585
Polarizability
39.97414
Polar Surface Area
46.28
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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