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Chemical ID: 5546156
Chemical ID:
5546156
Name [?]:
ethyl 2-(5-bromo-2,3-dioxo-indolin-1-yl)acetate
SMILES [?]:
CCOC(=O)CN1c2ccc(cc2C(=O)C1=O)Br
InChi [?]:
InChI=1/C12H10BrNO4/c1-2-18-10(15)6-14-9-4-3-7(13)5-8(9)11(16)12(14)17/h3-5H,2,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,10,9,12,6,11,13,8,4,14,16,18,7,5,15,17,3/rA:18nCCOCOCNCCCCCCCOCOBr/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;d14;s7s14;d16;s11;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10BrNO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.6579 |
Area: | 445.733 |
Solvation: | -3.48544 |
Coulombic: | -45.1025 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 312.116 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.65 |
LogP (Chemaxon): | 1.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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