Molecule

ID:55164

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇Cl₂N₅O
Molecular Mass
282.17018
Exact Mass
281.08101555
Charge
0
InChI
InChI=1S/C9H15N5O.2ClH/c10-6-1-3-14(4-2-6)7-5-8(15)13-9(11)12-7;;/h5-6H,1-4,10H2,(H3,11,12,13,15);2*1H
InChIKey
MQUZTNYAVAJBDP-UHFFFAOYSA-N
Canonic Smiles
NC1CCN(CC1)c1cc(=O)[nH]c(n1)N.Cl.Cl
Isomeric Smiles
n1c(cc(=O)[nH]c1N)N1CCC(CC1)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
11.396991
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.458331
LogD (pH = 7.4)
-3.9636538
Log P
-1.4850128
Molar Refractivity
66.5356
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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