Molecule

ID:77850

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₂
Molecular Mass
259.30368
Exact Mass
259.1320768
Charge
0
InChI
InChI=1S/C14H17N3O2/c1-13(2)7-14(3,4)11-9(13)5-10-8(6-15-16-10)12(11)17(18)19/h5-6H,7H2,1-4H3,(H,15,16)
InChIKey
UTYQIVLMFOMOEV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c2cn[nH]c2cc2c1C(C)(C)CC2(C)C
Isomeric Smiles
[nH]1ncc2c(c3c(cc12)C(C)(C)CC3(C)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
10.08774
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4180956
LogD (pH = 7.4)
3.417241
Log P
3.41811
Molar Refractivity
74.3264
Polarizability
28.508726
Polar Surface Area
74.5
Rotatable Bonds
1
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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