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Chemical ID: 5999982
Chemical ID:
5999982
Name [?]:
N-allyl-N-[[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]carbonylmethyl]-2,2-dimethyl-propanamide
SMILES [?]:
CC(C)(C)C(=O)N(CC=C)CC(=O)N1CCCCC1c2nc(no2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C23H29BrN4O3/c1-5-13-27(22(30)23(2,3)4)15-19(29)28-14-7-6-8-18(28)21-25-20(26-31-21)16-9-11-17(24)12-10-16/h5,9-12,18H,1,6-8,13-15H2,2-4H3
InChi Info:
AuxInfo=1/0/N:10,1,3,4,9,17,16,18,26,30,27,29,8,15,11,25,28,19,12,22,20,5,2,31,21,23,7,14,13,6,24/E:(2,3,4)(9,10)(11,12)/rA:31cCCCCCONCCCCCONCCCCCCNCNOCCCCCCBr/rB:s1;s2;s2;s2;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: | 12.191 |
Area: | 659.556 |
Solvation: | -4.29794 |
Coulombic: | -46.7454 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 489.406 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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