Molecule

ID:88942

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O₂
Molecular Mass
257.2878
Exact Mass
257.11642674
Charge
0
InChI
InChI=1S/C14H15N3O2/c18-17(19)14-11-5-4-8-15-12(11)6-7-13(14)16-9-2-1-3-10-16/h4-8H,1-3,9-10H2
InChIKey
CSULJRUBZZPJLD-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(ccc2c1cccn2)N1CCCCC1
Isomeric Smiles
N1(c2ccc3c(c2[N+](=O)[O-])cccn3)CCCCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.028505
LogD (pH = 7.4)
3.0292847
Log P
3.0292947
Molar Refractivity
73.8746
Polarizability
28.420948
Polar Surface Area
61.95
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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