Molecule

ID:62707

General Information
Structure
Molecular Formula
C₉H₂₁Cl₂N₃O
Molecular Mass
258.18854
Exact Mass
257.10616767
Charge
0
InChI
InChI=1S/C9H19N3O.2ClH/c1-7(2)12-5-4-11-8(6-12)9(13)10-3;;/h7-8,11H,4-6H2,1-3H3,(H,10,13);2*1H
InChIKey
SDGUGZQHAADGKN-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)C1NCCN(C1)C(C)C.Cl.Cl
Isomeric Smiles
C1(C(=O)NC)CN(C(C)C)CCN1.Cl.Cl
Calculated Properties
JChem
Acid pKa
16.081451
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.7458606
LogD (pH = 7.4)
-2.2604077
Log P
-0.46570286
Molar Refractivity
52.4597
Polarizability
20.839008
Polar Surface Area
44.37
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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