Molecule

ID:62273

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀Cl₂N₄O
Molecular Mass
367.2729
Exact Mass
366.10141664
Charge
0
InChI
InChI=1S/C17H18N4O.2ClH/c18-11-13-2-1-3-15(10-13)17-16(12-21(20-17)8-9-22)14-4-6-19-7-5-14;;/h1-7,10,12,22H,8-9,11,18H2;2*1H
InChIKey
PEZGULXROVQCHO-UHFFFAOYSA-N
Canonic Smiles
OCCn1nc(c(c1)c1ccncc1)c1cccc(c1)CN.Cl.Cl
Isomeric Smiles
c1(c(nn(c1)CCO)c1cc(CN)ccc1)c1ccncc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.399989
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.695966
LogD (pH = 7.4)
-0.63211685
Log P
1.2994009
Molar Refractivity
97.4706
Polarizability
35.81264
Polar Surface Area
76.96
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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