Molecule

ID:967

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁N₃O₃
Molecular Mass
279.33484
Exact Mass
279.15829155
Charge
0
InChI
InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3
InChIKey
XCGYUJZMCCFSRP-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2CCC(Nc2cc1[N+](=O)[O-])CNC(C)C
Isomeric Smiles
OCc1cc2CCC(Nc2cc1[N+](=O)[O-])CNC(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
-0.85
LogD (pH = 5.5)
-1.64
Log P
1.57
Rotatable Bonds
5
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
9.89
Polar Surface Area
87.43
Polarizability
30.67
Molar Refractivity
78.86
LOG S
-2.24
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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