Molecule

ID:22092

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O₃
Molecular Mass
285.72674
Exact Mass
285.08801907
Charge
0
InChI
InChI=1S/C12H16ClN3O3/c13-11-9-10(16(18)19)1-2-12(11)15-5-3-14(4-6-15)7-8-17/h1-2,9,17H,3-8H2
InChIKey
CSOGHWZVDGBXNY-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(cc1Cl)[N+](=O)[O-]
Isomeric Smiles
c1(cc(c(cc1)N1CCN(CC1)CCO)Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.7517729
LogD (pH = 7.4)
1.7320127
Log P
1.7823361
Molar Refractivity
73.9543
Polarizability
27.749805
Polar Surface Area
69.85
Rotatable Bonds
4
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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