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Chemical ID: 5987555
Chemical ID:
5987555
Name [?]:
[5-(2-chlorophenyl)-2-(m-tolyl)pyrazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)-methanone
SMILES [?]:
Cc1cccc(c1)n2c(cc(n2)c3ccccc3Cl)C(=O)N4CC5(CC4CC(C5)(C)C)C
InChi [?]:
InChI=1/C27H30ClN3O/c1-18-8-7-9-19(12-18)31-24(13-23(29-31)21-10-5-6-11-22(21)28)25(32)30-17-27(4)15-20(30)14-26(2,3)16-27/h5-13,20H,14-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,30,31,32,15,16,4,3,5,14,17,7,10,27,25,29,23,2,6,26,13,18,11,9,20,28,24,19,12,22,8,21/E:(2,3)/rA:32cCCCCCCCNCCCNCCCCCCClCONCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s18;s9;d20;s20;s22;s23;s24;s22s25;s26;s27;s24s28;s28;s28;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30ClN3O |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.1528 |
Area: | 646.249 |
Solvation: | -3.00344 |
Coulombic: | -25.7204 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 447.999 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.43 |
LogP (Chemaxon): | 6.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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