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Chemical ID: 5546048
Chemical ID:
5546048
Name [?]:
(5-bromo-3-methyl-benzofuran-2-yl)-(4-phenylpiperazin-1-yl)-methanone
SMILES [?]:
Cc1c2cc(ccc2oc1C(=O)N3CCN(CC3)c4ccccc4)Br
InChi [?]:
InChI=1/C20H19BrN2O2/c1-14-17-13-15(21)7-8-18(17)25-19(14)20(24)23-11-9-22(10-12-23)16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,21,23,20,24,6,7,15,17,14,18,4,2,5,19,3,8,10,11,25,16,13,12,9/E:(3,4)(5,6)(9,10)(11,12)/rA:25nCCCCCCCCOCCONCCNCCCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s10;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;d20;s21;d22;d19s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19BrN2O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1499 |
Area: | 543.067 |
Solvation: | -2.4268 |
Coulombic: | -34.7738 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 399.281 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.38 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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