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Chemical ID: 7212860
Chemical ID:
7212860
Name [?]:
2-(4-bromo-3-methyl-pyrazol-1-yl)-N-cyclohexyl-propanamide
SMILES [?]:
Cc1c(cn(n1)C(C)C(=O)NC2CCCCC2)Br
InChi [?]:
InChI=1/C13H20BrN3O/c1-9-12(14)8-17(16-9)10(2)13(18)15-11-6-4-3-5-7-11/h8,10-11H,3-7H2,1-2H3,(H,15,18)
InChi Info:
AuxInfo=1/1/N:1,8,15,14,16,13,17,4,2,7,12,3,9,18,11,6,5,10/E:(4,5)(6,7)/rA:18cCCCCNNCCCONCCCCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;d9;s9;s11;s12;s13;s14;s15;s12s16;s3;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20BrN3O |
All Atoms: | 38 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.87695 |
Area: | 461.959 |
Solvation: | -2.67203 |
Coulombic: | -25.6397 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 314.222 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.98 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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