Molecule

ID:31448

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇Cl₂N₃O₂
Molecular Mass
294.17758
Exact Mass
293.06978216
Charge
0
InChI
InChI=1S/C11H15N3O2.2ClH/c1-7(16)11-13-9-6-8(12)2-3-10(9)14(11)4-5-15;;/h2-3,6-7,15-16H,4-5,12H2,1H3;2*1H
InChIKey
GAINQHMCXXGNER-UHFFFAOYSA-N
Canonic Smiles
OCCn1c(nc2c1ccc(c2)N)C(O)C.Cl.Cl
Isomeric Smiles
n1c(n(c2c1cc(cc2)N)CCO)C(O)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.845184
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.7502749
LogD (pH = 7.4)
-0.17860904
Log P
-0.16126697
Molar Refractivity
61.4947
Polarizability
24.294725
Polar Surface Area
84.3
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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