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Chemical ID: 4492473
Chemical ID:
4492473
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)CN2C(c3c(=O)c4cc(ccc4oc3C2=O)C)c5cccc(c5)Br
InChi [?]:
InChI=1/C26H20BrNO3/c1-15-6-9-17(10-7-15)14-28-23(18-4-3-5-19(27)13-18)22-24(29)20-12-16(2)8-11-21(20)31-25(22)26(28)30/h3-13,23H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,27,26,28,3,7,17,4,6,18,15,30,8,2,16,5,25,29,14,19,11,10,12,21,22,31,9,13,23,20/E:(6,7)(9,10)/rA:31cCCCCCCCCNCCCOCCCCCCOCCOCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s9s21;d22;s16;s10;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H20BrNO3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8575 |
Area: | 596.102 |
Solvation: | -3.04505 |
Coulombic: | -37.6044 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 474.346 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.8 |
LogP (Chemaxon): | 6.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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