Molecule

ID:121058

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅Cl₂N₃O
Molecular Mass
252.1409
Exact Mass
251.05921748
Charge
0
InChI
InChI=1S/C9H13N3O.2ClH/c10-5-1-2-9(13)12-8-3-6-11-7-4-8;;/h3-4,6-7H,1-2,5,10H2,(H,11,12,13);2*1H
InChIKey
UDBIZDAIJZCSPV-UHFFFAOYSA-N
Canonic Smiles
NCCCC(=O)Nc1ccncc1.Cl.Cl
Isomeric Smiles
C(=O)(Nc1ccncc1)CCCN.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.58724
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.75278
LogD (pH = 7.4)
-2.870377
Log P
-0.40517214
Molar Refractivity
51.5782
Polarizability
19.516962
Polar Surface Area
68.01
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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