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Chemical ID: 4490568
Chemical ID:
4490568
Name [?]:
2-[[4-allyl-5-(5-bromobenzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
SMILES [?]:
CC(c1ccccc1)NC(=O)CSc2nnc(n2CC=C)c3cc4cc(ccc4o3)Br
InChi [?]:
InChI=1/C23H21BrN4O2S/c1-3-11-28-22(20-13-17-12-18(24)9-10-19(17)30-20)26-27-23(28)31-14-21(29)25-15(2)16-7-5-4-6-8-16/h3-10,12-13,15H,1,11,14H2,2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:21,1,20,6,5,7,4,8,27,28,19,25,23,12,2,3,24,26,29,22,10,17,14,31,9,16,15,18,11,30,13/E:(5,6)(7,8)/rA:31cCCCCCCCCNCOCSCNNCNCCCCCCCCCCCOBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;d22;s23;s24;d25;s26;d27;d24s28;s22s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21BrN4O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.2076 |
Area: | 699.652 |
Solvation: | -3.28369 |
Coulombic: | -45.2641 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 497.409 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.67 |
LogP (Chemaxon): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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