Molecule

ID:41538

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(4-5-11(10)14(15)16)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7,12H2
InChIKey
AUNKEFOSUQUFCM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1N)N1CCCCC1
Isomeric Smiles
C1CCCN(C1)c1cc(c(cc1)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
15.825248
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6926627
LogD (pH = 7.4)
2.6927135
Log P
2.692714
Molar Refractivity
64.6537
Polarizability
22.963114
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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