Molecule
ID:123842
General Information
Molecular Formula
C₁₇H₂₁N₃O₃
Molecular Mass
315.36694
Exact Mass
315.15829155
Charge
0
InChI
InChI=1S/C17H21N3O3/c21-15(6-3-7-16(22)23)20-10-8-12(9-11-20)17-18-13-4-1-2-5-14(13)19-17/h1-2,4-5,12H,3,6-11H2,(H,18,19)(H,22,23)
InChIKey
PEWZJVLKRLYRQV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCC(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)C1CCN(C(=O)CCCC(=O)O)CC1
Calculated Properties
JChem
Acid pKa
4.416455
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.15423767
LogD (pH = 7.4)
-1.4173065
Log P
0.32974276
Molar Refractivity
84.901
Polarizability
34.049072
Polar Surface Area
86.29
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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