Molecule

ID:76259

General Information
Structure
Molecular Formula
C₉H₁₅Cl₂N₃O
Molecular Mass
252.1409
Exact Mass
251.05921748
Charge
0
InChI
InChI=1S/C9H13N3O.2ClH/c1-4-11-9(12-5-1)13-8-2-6-10-7-3-8;;/h1,4-5,8,10H,2-3,6-7H2;2*1H
InChIKey
PSCAJDYZCMOCFM-UHFFFAOYSA-N
Canonic Smiles
N1CCC(CC1)Oc1ncccn1.Cl.Cl
Isomeric Smiles
n1cccnc1OC1CCNCC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.9927878
LogD (pH = 7.4)
-2.1483285
Log P
0.2146084
Molar Refractivity
49.2879
Polarizability
19.23169
Polar Surface Area
47.04
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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