Molecule

ID:22570

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₄N₄O₂
Molecular Mass
316.39806
Exact Mass
316.18992603
Charge
0
InChI
InChI=1S/C17H24N4O2/c1-17(2,3)15-11-12-13(21(22)23)5-6-14(16(12)18-15)20-9-7-19(4)8-10-20/h5-6,11,18H,7-10H2,1-4H3
InChIKey
BCHWSKUMCHMHDY-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(c2c1[nH]c(c2)C(C)(C)C)[N+](=O)[O-]
Isomeric Smiles
[nH]1c(cc2c(ccc(c12)N1CCN(CC1)C)[N+](=O)[O-])C(C)(C)C
Calculated Properties
JChem
Acid pKa
14.30697
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2374215
LogD (pH = 7.4)
2.9466877
Log P
3.4322128
Molar Refractivity
93.4913
Polarizability
35.829533
Polar Surface Area
68.09
Rotatable Bonds
3
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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