Molecule

ID:62836

General Information
Structure
Molecular Formula
C₉H₁₇Cl₂N₃O
Molecular Mass
254.15678
Exact Mass
253.07486754
Charge
0
InChI
InChI=1S/C9H15N3O.2ClH/c1-12-9(13)5-8(11-12)7-3-2-4-10-6-7;;/h5,7,10,13H,2-4,6H2,1H3;2*1H
InChIKey
OQZNLJFSPMSHOX-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(cc1O)C1CCCNC1.Cl.Cl
Isomeric Smiles
n1n(c(cc1C1CNCCC1)O)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
6.911313
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.5876993
LogD (pH = 7.4)
-0.3191456
Log P
-0.23687848
Molar Refractivity
61.0647
Polarizability
19.43378
Polar Surface Area
50.08
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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