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Chemical ID: 5624251
Chemical ID:
5624251
Name [?]:
5-bromo-1-[(2,3,4,5,6-pentamethylphenyl)methyl]indoline-2,3-dione
SMILES [?]:
Cc1c(c(c(c(c1C)C)CN2c3ccc(cc3C(=O)C2=O)Br)C)C
InChi [?]:
InChI=1/C20H20BrNO2/c1-10-11(2)13(4)17(14(5)12(10)3)9-22-18-7-6-15(21)8-16(18)19(23)20(22)24/h6-8H,9H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,8,24,9,23,14,13,16,10,2,7,3,6,4,15,17,5,12,18,20,22,11,19,21/E:(2,3)(4,5)(11,12)(13,14)/rA:24nCCCCCCCCCCNCCCCCCCOCOBrCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s5;s10;s11;s12;d13;s14;d15;d12s16;s17;d18;s11s18;d20;s15;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20BrNO2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2419 |
Area: | 505.115 |
Solvation: | -2.38594 |
Coulombic: | -27.7592 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 386.282 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.42 |
LogP (Chemaxon): | 5.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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