Molecule

ID:42345

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄Cl₂N₂O₂
Molecular Mass
253.12566
Exact Mass
252.04323306
Charge
0
InChI
InChI=1S/C9H12N2O2.2ClH/c10-5-6-11-8-3-1-7(2-4-8)9(12)13;;/h1-4,11H,5-6,10H2,(H,12,13);2*1H
InChIKey
HDSPCMGBTIFQTI-UHFFFAOYSA-N
Canonic Smiles
NCCNc1ccc(cc1)C(=O)O.Cl.Cl
Isomeric Smiles
C(=O)(c1ccc(NCCN)cc1)O.Cl.Cl
Calculated Properties
JChem
Acid pKa
4.727156
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.0104816
LogD (pH = 7.4)
-1.9581913
Log P
-1.9578497
Molar Refractivity
51.4578
Polarizability
19.00669
Polar Surface Area
75.35
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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