Molecule

ID:22068

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₄O₂
Molecular Mass
222.24376
Exact Mass
222.11167571
Charge
0
InChI
InChI=1S/C10H14N4O2/c1-8-7-13(5-4-11-8)10-3-2-9(6-12-10)14(15)16/h2-3,6,8,11H,4-5,7H2,1H3
InChIKey
XYMPRRMVLJQEAW-UHFFFAOYSA-N
Canonic Smiles
CC1NCCN(C1)c1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(n1)N1CC(NCC1)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.7035152
LogD (pH = 7.4)
-0.1589266
Log P
1.2787056
Molar Refractivity
61.1421
Polarizability
22.470287
Polar Surface Area
73.98
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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