Molecule

ID:128151

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅N₃O
Molecular Mass
335.4427
Exact Mass
335.19976244
Charge
0
InChI
InChI=1S/C21H25N3O/c1-12-7-13(2)24(12)21(25)15-8-17-16-5-4-6-18-20(16)14(10-22-18)9-19(17)23(3)11-15/h4-6,8,10,12-13,15,19,22H,7,9,11H2,1-3H3
InChIKey
DUKNIHFTDAXJON-UHFFFAOYSA-N
Canonic Smiles
CN1CC(C=C2C1Cc1c[nH]c3c1c2ccc3)C(=O)N1C(C)CC1C
Isomeric Smiles
C1=C2c3cccc4c3c(c[nH]4)CC2N(C)CC1C(=O)N1C(C)CC1C
Calculated Properties
JChem
Acid pKa
17.018362
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.08612493
LogD (pH = 7.4)
1.6648331
Log P
2.2894838
Molar Refractivity
100.9715
Polarizability
39.811836
Polar Surface Area
39.34
Rotatable Bonds
1
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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