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Chemical ID: 6000034
Chemical ID:
6000034
Name [?]:
N-allyl-N-[[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]carbonylmethyl]-3-methyl-butanamide
SMILES [?]:
CC(C)CC(=O)N(CC=C)CC(=O)N1CCCCC1c2nc(no2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C23H29BrN4O3/c1-4-12-27(20(29)14-16(2)3)15-21(30)28-13-6-5-7-19(28)23-25-22(26-31-23)17-8-10-18(24)11-9-17/h4,8-11,16,19H,1,5-7,12-15H2,2-3H3
InChi Info:
AuxInfo=1/0/N:10,1,3,9,17,16,18,26,30,27,29,8,15,4,11,2,25,28,19,5,12,22,20,31,21,23,7,14,6,13,24/E:(2,3)(8,9)(10,11)/rA:31cCCCCCONCCCCCONCCCCCCNCNOCCCCCCBr/rB:s1;s2;s2;s4;d5;s5;s7;s8;d9;s7;s11;d12;s12;s14;s15;s16;s17;s14s18;s19;d20;s21;d22;s20s23;s22;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H29BrN4O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0764 |
Area: | 687.295 |
Solvation: | -4.10596 |
Coulombic: | -46.8467 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 489.406 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.73 |
LogP (Chemaxon): | 4.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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