Molecule

ID:88283

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c15-14(16)11-3-1-10(2-4-11)9-13-7-5-12-6-8-13/h1-4,12H,5-9H2
InChIKey
VDHHZWTYFFZYBM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)CN1CCNCC1
Isomeric Smiles
N1(Cc2ccc(cc2)[N+](=O)[O-])CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8142126
LogD (pH = 7.4)
-0.49574652
Log P
1.3186984
Molar Refractivity
61.6766
Polarizability
23.714294
Polar Surface Area
58.41
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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