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Chemical ID: 5558168
Chemical ID:
5558168
Name [?]:
N-benzyl-5-bromo-3-methyl-benzofuran-2-carboxamide
SMILES [?]:
Cc1c2cc(ccc2oc1C(=O)NCc3ccccc3)Br
InChi [?]:
InChI=1/C17H14BrNO2/c1-11-14-9-13(18)7-8-15(14)21-16(11)17(20)19-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,16,20,6,7,4,14,2,15,5,3,8,10,11,21,13,12,9/E:(3,4)(5,6)/rA:21nCCCCCCCCOCCONCCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14BrNO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5993 |
Area: | 498.314 |
Solvation: | -1.85856 |
Coulombic: | -33.6489 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 344.203 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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