Molecule

ID:40642

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₃
Molecular Mass
249.2658
Exact Mass
249.11134136
Charge
0
InChI
InChI=1S/C12H15N3O3/c13-12(16)10-8-9(4-5-11(10)15(17)18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H2,13,16)
InChIKey
UPXUGZZQMDNPJD-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cc(ccc1[N+](=O)[O-])N1CCCCC1
Isomeric Smiles
c1(c(ccc(c1)N1CCCCC1)[N+](=O)[O-])C(=O)N
Calculated Properties
JChem
Acid pKa
12.287471
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7222773
LogD (pH = 7.4)
1.7222853
Log P
1.7222803
Molar Refractivity
69.0317
Polarizability
24.69818
Polar Surface Area
92.15
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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