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Chemical ID: 5996671
Chemical ID:
5996671
Name [?]:
(4-hexylphenyl)-[2-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-methanone
SMILES [?]:
CCCCCCc1ccc(cc1)C(=O)N2CCCC2c3nc(no3)c4ccc(cc4)C
InChi [?]:
InChI=1/C26H31N3O2/c1-3-4-5-6-8-20-12-16-22(17-13-20)26(30)29-18-7-9-23(29)25-27-24(28-31-25)21-14-10-19(2)11-15-21/h10-17,23H,3-9,18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,2,3,4,5,17,6,18,27,29,8,12,26,30,9,11,16,28,7,25,10,19,22,20,13,21,23,15,14,24/E:(10,11)(12,13)(14,15)(16,17)/rA:31cCCCCCCCCCCCCCONCCCCCNCNOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;s17;s15s18;s19;d20;s21;d22;s20s23;s22;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31N3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.8448 |
Area: | 698.166 |
Solvation: | -2.6093 |
Coulombic: | -33.6833 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 417.543 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.64 |
LogP (Chemaxon): | 6.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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