Molecule

ID:22101

General Information
Structure
Molecular Formula
C₁₂H₁₇Cl₂N₃O₃
Molecular Mass
322.18768
Exact Mass
321.06469678
Charge
0
InChI
InChI=1S/C12H16ClN3O3.ClH/c13-10-2-1-3-11(16(18)19)12(10)15-6-4-14(5-7-15)8-9-17;/h1-3,17H,4-9H2;1H
InChIKey
JQZGHHAFEICPDX-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1c(Cl)cccc1[N+](=O)[O-].Cl
Isomeric Smiles
Cl.c1ccc(c(c1[N+](=O)[O-])N1CCN(CC1)CCO)Cl
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.92556554
LogD (pH = 7.4)
1.7496824
Log P
1.7823361
Molar Refractivity
74.9585
Polarizability
27.751825
Polar Surface Area
72.53
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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