Molecule

ID:48049

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇Cl₂N₃O
Molecular Mass
242.14608
Exact Mass
241.07486754
Charge
0
InChI
InChI=1S/C8H15N3O.2ClH/c12-8-6-11(4-3-10-8)7-1-2-9-5-7;;/h7,9H,1-6H2,(H,10,12);2*1H
InChIKey
JNAJQXWERRIRRD-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)C1CNCC1.Cl.Cl
Isomeric Smiles
N1(CC(=O)NCC1)C1CCNC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.534652
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-4.7541676
LogD (pH = 7.4)
-4.3515162
Log P
-1.5028403
Molar Refractivity
46.1136
Polarizability
18.275305
Polar Surface Area
44.37
Rotatable Bonds
1
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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