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Chemical ID: 6637921
Chemical ID:
6637921
Name [?]:
2-acetamido-5-bromo-benzoic acid
SMILES [?]:
CC(=O)Nc1ccc(cc1C(=O)O)Br
InChi [?]:
InChI=1/C9H8BrNO3/c1-5(12)11-8-3-2-6(10)4-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,7,6,9,2,8,10,5,11,14,4,3,12,13/E:(13,14)/rA:14nCCONCCCCCCCOOBr/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;d11;s11;s8;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8BrNO3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.03023 |
Area: | 368.792 |
Solvation: | -2.18956 |
Coulombic: | -46.9948 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 258.069 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.33 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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