Molecule

ID:47396

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClN₃O₃
Molecular Mass
259.68946
Exact Mass
259.072369
Charge
0
InChI
InChI=1S/C10H13N3O3.ClH/c14-13(15)8-3-4-10(12-6-8)16-9-2-1-5-11-7-9;/h3-4,6,9,11H,1-2,5,7H2;1H
InChIKey
LJCOPSVCDSIDPW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(nc1)OC1CCCNC1.Cl
Isomeric Smiles
[N+](=O)(c1cnc(OC2CNCCC2)cc1)[O-].Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.9114485
LogD (pH = 7.4)
-0.6931156
Log P
1.233505
Molar Refractivity
57.9381
Polarizability
22.03208
Polar Surface Area
79.97
Rotatable Bonds
3
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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