Molecule

ID:3054

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇Cl₂N₃O₂
Molecular Mass
342.22038
Exact Mass
341.06978216
Charge
0
InChI
InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1
InChIKey
HCJYSIGJDKNVRU-TVQRCGJNSA-N
Canonic Smiles
C[C@@H]([C@H](n1cnc(c1)C(=O)N)CCc1cccc(c1Cl)Cl)O
Isomeric Smiles
c1n(cnc1C(=O)N)[C@@H]([C@@H](O)C)CCc1cccc(c1Cl)Cl
Calculated Properties
JChem
Acid pKa
13.881194
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7627742
LogD (pH = 7.4)
2.7669215
Log P
2.766975
Molar Refractivity
86.5754
Polarizability
33.099613
Polar Surface Area
81.14
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.63
LOG S
-3.96
Solubility (Water)
3.77e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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