Molecule

ID:63053

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇Cl₂N₃O
Molecular Mass
254.15678
Exact Mass
253.07486754
Charge
0
InChI
InChI=1S/C9H15N3O.2ClH/c13-4-2-8-5-9(12-11-8)7-1-3-10-6-7;;/h5,7,10,13H,1-4,6H2,(H,11,12);2*1H
InChIKey
QIGVQLOXPWPYJD-UHFFFAOYSA-N
Canonic Smiles
OCCc1[nH]nc(c1)C1CNCC1.Cl.Cl
Isomeric Smiles
n1c(cc([nH]1)CCO)C1CNCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.853673
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-3.7996528
LogD (pH = 7.4)
-3.4685006
Log P
-0.56367224
Molar Refractivity
51.5723
Polarizability
19.447462
Polar Surface Area
60.94
Rotatable Bonds
3
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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