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Chemical ID: 5996561
Chemical ID:
5996561
Name [?]:
[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)-methanone
SMILES [?]:
COc1ccc(cc1)C(=O)N2CCCC2c3nc(no3)c4ccc(cc4)Br
InChi [?]:
InChI=1/C20H18BrN3O3/c1-26-16-10-6-14(7-11-16)20(25)24-12-2-3-17(24)19-22-18(23-27-19)13-4-8-15(21)9-5-13/h4-11,17H,2-3,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,22,26,5,7,23,25,4,8,12,21,6,24,3,15,18,16,9,27,17,19,11,10,2,20/E:(4,5)(6,7)(8,9)(10,11)/rA:27cCOCCCCCCCONCCCCCNCNOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s11s14;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18BrN3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8157 |
Area: | 588.372 |
Solvation: | -3.89359 |
Coulombic: | -38.3076 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 428.279 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.74 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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