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Chemical ID: 4522769
Chemical ID:
4522769
Name [?]:
1-acetyl-6-bromo-5-methyl-indoline-2,3-dione
SMILES [?]:
Cc1cc2c(cc1Br)N(C(=O)C2=O)C(=O)C
InChi [?]:
InChI=1/C11H8BrNO3/c1-5-3-7-9(4-8(5)12)13(6(2)14)11(16)10(7)15/h3-4H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,3,6,2,14,4,7,5,12,10,8,9,15,13,11/rA:16nCCCCCCCBrNCOCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s4s10;d12;s9;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H8BrNO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.28272 |
Area: | 384.87 |
Solvation: | -2.33902 |
Coulombic: | -34.3447 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 282.09 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.62 |
LogP (Chemaxon): | 1.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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