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Chemical ID: 4492018
Chemical ID:
4492018
Name [?]:
5-bromo-1-[2-(4-tert-butylphenoxy)ethyl]indoline-2,3-dione
SMILES [?]:
CC(C)(C)c1ccc(cc1)OCCN2c3ccc(cc3C(=O)C2=O)Br
InChi [?]:
InChI=1/C20H20BrNO3/c1-20(2,3)13-4-7-15(8-5-13)25-11-10-22-17-9-6-14(21)12-16(17)18(23)19(22)24/h4-9,12H,10-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,6,10,17,7,9,16,13,12,19,5,18,8,20,15,21,23,2,25,14,22,24,11/E:(1,2,3)(4,5)(7,8)/rA:25nCCCCCCCCCCOCCNCCCCCCCOCOBr/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;d21;s14s21;d23;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20BrNO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9597 |
Area: | 564.788 |
Solvation: | -3.15997 |
Coulombic: | -36.6858 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 402.282 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.07 |
LogP (Chemaxon): | 4.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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