Molecule

ID:15076

General Information
Structure
Molecular Formula
C₂₁H₂₂N₄O₂
Molecular Mass
362.42498
Exact Mass
362.17427596
Charge
0
InChI
InChI=1S/C21H22N4O2/c1-14-10-15(2)12-18(11-14)21(26)25-8-5-16(6-9-25)20-23-19(24-27-20)17-4-3-7-22-13-17/h3-4,7,10-13,16H,5-6,8-9H2,1-2H3
InChIKey
PTLZWAXQZWBGAA-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)cc(c1)C(=O)N1CCC(CC1)c1onc(n1)c1cccnc1
Isomeric Smiles
C(=O)(N1CCC(CC1)c1onc(n1)c1cnccc1)c1cc(cc(c1)C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.5839295
LogD (pH = 7.4)
3.5896442
Log P
3.5897176
Molar Refractivity
115.1194
Polarizability
39.254814
Polar Surface Area
72.12
Rotatable Bonds
3
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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