Molecule

ID:22080

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClN₃O₃
Molecular Mass
259.68946
Exact Mass
259.072369
Charge
0
InChI
InChI=1S/C10H13N3O3.ClH/c14-8-3-6-12(7-4-8)10-9(13(15)16)2-1-5-11-10;/h1-2,5,8,14H,3-4,6-7H2;1H
InChIKey
KUAHJGZVQYWCKV-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1ncccc1[N+](=O)[O-].Cl
Isomeric Smiles
c1ccnc(c1[N+](=O)[O-])N1CCC(CC1)O.Cl
Calculated Properties
JChem
Acid pKa
15.177712
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.7155642
LogD (pH = 7.4)
0.71611154
Log P
0.7161186
Molar Refractivity
59.6922
Polarizability
21.610239
Polar Surface Area
82.18
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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