Molecule

ID:55544

General Information
Structure
MolImage
Molecular Formula
C₇H₁₅Cl₂N₃O
Molecular Mass
228.1195
Exact Mass
227.05921748
Charge
0
InChI
InChI=1S/C7H13N3O.2ClH/c1-10-4-2-9-7(10)6-8-3-5-11;;/h2,4,8,11H,3,5-6H2,1H3;2*1H
InChIKey
LHYDJNXGXAOOMQ-UHFFFAOYSA-N
Canonic Smiles
OCCNCc1nccn1C.Cl.Cl
Isomeric Smiles
c1(n(ccn1)C)CNCCO.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.601477
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.8447292
LogD (pH = 7.4)
-1.3214619
Log P
-0.98013484
Molar Refractivity
42.7768
Polarizability
16.577976
Polar Surface Area
50.08
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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