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Chemical ID: 7211023
Chemical ID:
7211023
Name [?]:
2-(4-bromo-3-methyl-pyrazol-1-yl)-1-(2-methyl-1-piperidyl)-propan-1-one
SMILES [?]:
Cc1c(cn(n1)C(C)C(=O)N2CCCCC2C)Br
InChi [?]:
InChI=1/C13H20BrN3O/c1-9-6-4-5-7-16(9)13(18)11(3)17-8-12(14)10(2)15-17/h8-9,11H,4-7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:17,1,8,14,13,15,12,4,16,2,7,3,9,18,6,11,5,10/rA:18cCCCCNNCCCONCCCCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;d9;s9;s11;s12;s13;s14;s11s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20BrN3O |
All Atoms: | 38 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.51773 |
Area: | 442.385 |
Solvation: | -2.54189 |
Coulombic: | -20.6405 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 314.222 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.62 |
LogP (Chemaxon): | 2.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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