Molecule

ID:55651

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇Cl₂N₃O
Molecular Mass
242.14608
Exact Mass
241.07486754
Charge
0
InChI
InChI=1S/C8H15N3O.2ClH/c1-2-11-5-3-10-8(11)7-9-4-6-12;;/h3,5,9,12H,2,4,6-7H2,1H3;2*1H
InChIKey
RAWSOWQEZSPKOE-UHFFFAOYSA-N
Canonic Smiles
OCCNCc1nccn1CC.Cl.Cl
Isomeric Smiles
c1(n(ccn1)CC)CNCCO.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.601477
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.4888954
LogD (pH = 7.4)
-0.96243244
Log P
-0.6233269
Molar Refractivity
47.5254
Polarizability
18.4152
Polar Surface Area
50.08
Rotatable Bonds
5
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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