Molecule

ID:62286

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁N₅O₂
Molecular Mass
327.38094
Exact Mass
327.16952494
Charge
0
InChI
InChI=1S/C17H21N5O2/c1-22(2)17-20-9-13(11-3-5-12(6-4-11)16(18)23)15(21-17)14-10-19-7-8-24-14/h3-6,9,14,19H,7-8,10H2,1-2H3,(H2,18,23)
InChIKey
WFEAHQOGWLNUTN-UHFFFAOYSA-N
Canonic Smiles
CN(c1ncc(c(n1)C1CNCCO1)c1ccc(cc1)C(=O)N)C
Isomeric Smiles
n1c(ncc(c1C1OCCNC1)c1ccc(C(=O)N)cc1)N(C)C
Calculated Properties
JChem
Acid pKa
14.336103
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.4259471
LogD (pH = 7.4)
0.3045521
Log P
0.9677076
Molar Refractivity
92.8571
Polarizability
35.98956
Polar Surface Area
93.37
Rotatable Bonds
4
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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