Molecule

ID:76453

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃O₃
Molecular Mass
267.32414
Exact Mass
267.15829155
Charge
0
InChI
InChI=1S/C13H21N3O3/c1-3-15(4-2)8-5-9-19-11-6-7-12(14)13(10-11)16(17)18/h6-7,10H,3-5,8-9,14H2,1-2H3
InChIKey
RLZDJZIGHJAPNC-UHFFFAOYSA-N
Canonic Smiles
CCN(CCCOc1ccc(c(c1)[N+](=O)[O-])N)CC
Isomeric Smiles
Nc1ccc(cc1[N+](=O)[O-])OCCCN(CC)CC
Calculated Properties
JChem
Acid pKa
17.075123
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.0691282
LogD (pH = 7.4)
-0.0041320217
Log P
2.3688529
Molar Refractivity
76.928
Polarizability
28.432547
Polar Surface Area
84.31
Rotatable Bonds
8
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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