Molecule

ID:5602

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₁N₃O₂
Molecular Mass
405.53254
Exact Mass
405.24162725
Charge
0
InChI
InChI=1S/C25H31N3O2/c1-18(2)27-13-11-21(12-14-27)26-25(29)24-16-20-8-4-5-10-23(20)28(24)17-19-7-6-9-22(15-19)30-3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,26,29)
InChIKey
GIPCBGDQVGKMPO-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C
Isomeric Smiles
c1cc2c(cc1)cc(n2Cc1cccc(c1)OC)C(=O)NC1CCN(CC1)C(C)C
Calculated Properties
JChem
Acid pKa
15.958089
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.38894707
LogD (pH = 7.4)
1.9078825
Log P
3.6569924
Molar Refractivity
121.5881
Polarizability
47.811592
Polar Surface Area
46.5
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.54
LOG S
-4.99
Solubility (Water)
4.17e-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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