Molecule

ID:493809

General Information
Structure
Molecular Formula
C₂₀H₂₅N₃O₃
Molecular Mass
355.4308
Exact Mass
355.18959168
Charge
0
InChI
InChI=1S/C20H25N3O3/c1-13-9-21-14(2)19(22-13)16-7-17-11-23(10-15-3-5-25-12-15)4-6-26-20(17)18(24)8-16/h7-9,15,24H,3-6,10-12H2,1-2H3
InChIKey
YIQMHKXPIXKLIU-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)CC1COCC1)C
Isomeric Smiles
c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)CC1COCC1
Calculated Properties
JChem
Acid pKa
9.429639
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.248377
LogD (pH = 7.4)
0.5026852
Log P
0.978986
Molar Refractivity
99.3029
Polarizability
39.785034
Polar Surface Area
67.71
Rotatable Bonds
3
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
6
H Donor
1
Log P
1.17
LOG S
-1.78
Polar Surface Area
67.71
Rotatable Bonds
3
Data Source
Names and Identifiers
Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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