Molecule

ID:42192

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₄
Molecular Mass
265.2652
Exact Mass
265.10625598
Charge
0
InChI
InChI=1S/C12H15N3O4/c1-19-12(16)10-8-9(15(17)18)2-3-11(10)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3
InChIKey
PYZUYRBYEKFTPS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(ccc1N1CCNCC1)[N+](=O)[O-]
Isomeric Smiles
c1(c(N2CCNCC2)ccc(c1)[N+](=O)[O-])C(=O)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.4562768
LogD (pH = 7.4)
0.12558234
Log P
1.4888225
Molar Refractivity
70.592
Polarizability
25.983818
Polar Surface Area
87.39
Rotatable Bonds
4
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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