Molecule

ID:54881

General Information
Structure
Molecular Formula
C₁₆H₂₁Cl₂N₃O₃
Molecular Mass
374.26224
Exact Mass
373.09599691
Charge
0
InChI
InChI=1S/C16H21Cl2N3O3/c1-16(2,3)24-15(23)21-6-4-11(5-7-21)20-14(22)10-8-12(17)13(18)19-9-10/h8-9,11H,4-7H2,1-3H3,(H,20,22)
InChIKey
AEUPCTXWUCBCRV-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)NC(=O)c1cnc(c(c1)Cl)Cl)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CCC(NC(=O)c2cc(c(nc2)Cl)Cl)CC1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.580807
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1851072
LogD (pH = 7.4)
2.1851072
Log P
2.1851075
Molar Refractivity
93.6986
Polarizability
35.8368
Polar Surface Area
71.53
Rotatable Bonds
4
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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