Molecule

ID:39818

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₃
Molecular Mass
235.23922
Exact Mass
235.09569129
Charge
0
InChI
InChI=1S/C11H13N3O3/c15-11(13-7-5-12-6-8-13)9-1-3-10(4-2-9)14(16)17/h1-4,12H,5-8H2
InChIKey
HIQSQKKHPVVUEJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)[N+](=O)[O-])N1CCNCC1
Isomeric Smiles
C(=O)(N1CCNCC1)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5987172
LogD (pH = 7.4)
0.11517296
Log P
0.6752941
Molar Refractivity
63.0099
Polarizability
23.235334
Polar Surface Area
78.16
Rotatable Bonds
2
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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