Molecule

ID:55543

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇Cl₂N₃O
Molecular Mass
242.14608
Exact Mass
241.07486754
Charge
0
InChI
InChI=1S/C8H15N3O.2ClH/c1-11-5-3-10-8(11)7-9-4-6-12-2;;/h3,5,9H,4,6-7H2,1-2H3;2*1H
InChIKey
HRVCVPBEEIGNAS-UHFFFAOYSA-N
Canonic Smiles
COCCNCc1nccn1C.Cl.Cl
Isomeric Smiles
c1(n(ccn1)C)CNCCOC.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1455948
LogD (pH = 7.4)
-0.6469765
Log P
-0.33700836
Molar Refractivity
47.528
Polarizability
18.487072
Polar Surface Area
39.08
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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