Molecule

ID:62935

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅ClN₄O₂
Molecular Mass
234.6833
Exact Mass
234.08835342
Charge
0
InChI
InChI=1S/C8H14N4O2.ClH/c1-14-6-8(13)10-4-5-12-7(9)2-3-11-12;/h2-3H,4-6,9H2,1H3,(H,10,13);1H
InChIKey
YRMIMCTXUSZIAK-UHFFFAOYSA-N
Canonic Smiles
COCC(=O)NCCn1nccc1N.Cl
Isomeric Smiles
n1(c(ccn1)N)CCNC(=O)COC.Cl
Calculated Properties
JChem
Acid pKa
14.899526
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4944438
LogD (pH = 7.4)
-1.490834
Log P
-1.4907879
Molar Refractivity
62.7621
Polarizability
19.449661
Polar Surface Area
82.17
Rotatable Bonds
5
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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