Molecule
ID:122625
General Information
Molecular Formula
C₁₇H₂₃N₃O₂
Molecular Mass
301.38342
Exact Mass
301.17902699
Charge
0
InChI
InChI=1S/C17H23N3O2/c1-16-6-19-8-17(2,15(16)18)9-20(7-16)14(19)11-3-4-12-13(5-11)22-10-21-12/h3-5,14-15H,6-10,18H2,1-2H3
InChIKey
XYJWJNNALHKUPZ-UHFFFAOYSA-N
Canonic Smiles
NC1C2(C)CN3CC1(C)CN(C2)C3c1ccc2c(c1)OCO2
Isomeric Smiles
C12(C(C3(CN(C(N(C1)C3)c1cc3c(OCO3)cc1)C2)C)N)C
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.5388675
LogD (pH = 7.4)
-0.8132743
Log P
1.5125386
Molar Refractivity
83.0515
Polarizability
33.593384
Polar Surface Area
50.96
Rotatable Bonds
1
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
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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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