Molecule

ID:55165

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇Cl₂N₅O
Molecular Mass
282.17018
Exact Mass
281.08101555
Charge
0
InChI
InChI=1S/C9H15N5O.2ClH/c10-6-2-1-3-14(5-6)7-4-8(15)13-9(11)12-7;;/h4,6H,1-3,5,10H2,(H3,11,12,13,15);2*1H
InChIKey
FYRWQTCATOAARQ-UHFFFAOYSA-N
Canonic Smiles
NC1CCCN(C1)c1cc(=O)[nH]c(n1)N.Cl.Cl
Isomeric Smiles
n1c(cc(=O)[nH]c1N)N1CC(N)CCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
11.356021
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.9243546
LogD (pH = 7.4)
-2.5545213
Log P
-0.8024531
Molar Refractivity
66.3148
Polarizability
21.376293
Polar Surface Area
96.74
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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