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Chemical ID: 5546786
Chemical ID:
5546786
Name [?]:
2-(5-bromo-2,3-dioxo-indolin-1-yl)propanoic acid
SMILES [?]:
CC(C(=O)O)N1c2ccc(cc2C(=O)C1=O)Br
InChi [?]:
InChI=1/C11H8BrNO4/c1-5(11(16)17)13-8-3-2-6(12)4-7(8)9(14)10(13)15/h2-5H,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,9,8,11,2,10,12,7,13,15,3,17,6,14,16,4,5/E:(16,17)/rA:17cCCCOONCCCCCCCOCOBr/rB:s1;s2;d3;s3;s2;s6;s7;d8;s9;d10;d7s11;s12;d13;s6s13;d15;s10;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H8BrNO4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.53554 |
Area: | 405.845 |
Solvation: | -3.61058 |
Coulombic: | -52.9708 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 298.09 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.43 |
LogP (Chemaxon): | 1.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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