Molecule

ID:21995

General Information
Structure
Molecular Formula
C₁₁H₁₅Cl₂N₃O₂
Molecular Mass
292.1617
Exact Mass
291.0541321
Charge
0
InChI
InChI=1S/C11H14ClN3O2.ClH/c1-8-7-14(5-4-13-8)10-3-2-9(12)6-11(10)15(16)17;/h2-3,6,8,13H,4-5,7H2,1H3;1H
InChIKey
DSVUURQYDQIFKU-UHFFFAOYSA-N
Canonic Smiles
CC1NCCN(C1)c1ccc(cc1[N+](=O)[O-])Cl.Cl
Isomeric Smiles
Cl.c1c(ccc(c1[N+](=O)[O-])N1CC(NCC1)C)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.47942236
LogD (pH = 7.4)
1.0616174
Log P
2.5059652
Molar Refractivity
67.7903
Polarizability
25.24146
Polar Surface Area
61.09
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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