Molecule

ID:42929

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c12-10-8-9(14(15)16)4-5-11(10)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7,12H2
InChIKey
DMIMWGHYIPFAIF-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1N1CCCCC1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(N2CCCCC2)cc1)N)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0425878
LogD (pH = 7.4)
2.0427125
Log P
2.042714
Molar Refractivity
64.6537
Polarizability
22.961447
Polar Surface Area
75.08
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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