Molecule

ID:27246

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁N₃O₂
Molecular Mass
335.39964
Exact Mass
335.16337693
Charge
0
InChI
InChI=1S/C20H21N3O2/c1-2-3-12-25-15-10-8-14(9-11-15)19-13-17(20(24)23-21)16-6-4-5-7-18(16)22-19/h4-11,13H,2-3,12,21H2,1H3,(H,23,24)
InChIKey
HTLOISDSBBSKKN-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NN
Isomeric Smiles
c1(cc(nc2c1cccc2)c1ccc(cc1)OCCCC)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.741219
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.883412
LogD (pH = 7.4)
3.8843565
Log P
3.8843684
Molar Refractivity
98.6428
Polarizability
40.267475
Polar Surface Area
77.24
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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