Molecule

ID:46822

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)9-1-2-10(12-6-9)16-7-8-3-4-11-5-8;/h1-2,6,8,11H,3-5,7H2;1H
InChIKey
YFNIYAMQBVSIFT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(nc1)OCC1CNCC1.Cl
Isomeric Smiles
[N+](=O)(c1cnc(OCC2CNCC2)cc1)[O-].Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.4058821
LogD (pH = 7.4)
-2.2472587
Log P
0.8336908
Molar Refractivity
58.2771
Polarizability
22.032223
Polar Surface Area
79.97
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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