Molecule

ID:21998

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c1-9-8-10(2-3-11(9)14(15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3
InChIKey
GVXFGLBTILOVGB-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1C)N1CCNCC1
Isomeric Smiles
c1c(c(cc(c1)N1CCNCC1)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9856596
LogD (pH = 7.4)
0.55646175
Log P
1.9987669
Molar Refractivity
63.6079
Polarizability
23.263601
Polar Surface Area
61.09
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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