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Chemical ID: 7220876
Chemical ID:
7220876
Name [?]:
3-(4-bromo-3-methyl-pyrazol-1-yl)-N-cyclohexyl-propanamide
SMILES [?]:
Cc1c(cn(n1)CCC(=O)NC2CCCCC2)Br
InChi [?]:
InChI=1/C13H20BrN3O/c1-10-12(14)9-17(16-10)8-7-13(18)15-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,15,18)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,13,17,8,7,4,2,12,3,9,18,11,6,5,10/E:(3,4)(5,6)/rA:18nCCCCNNCCCONCCCCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;s13;s14;s15;s12s16;s3;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20BrN3O |
All Atoms: | 38 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.69636 |
Area: | 474.56 |
Solvation: | -2.16763 |
Coulombic: | -24.6441 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 314.222 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.62 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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