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Chemical ID: 4438726
Chemical ID:
4438726
Name [?]:
2-(5-bromo-2-hydroxy-benzoyl)aminoacetic acid
SMILES [?]:
c1cc(c(cc1Br)C(=O)NCC(=O)O)O
InChi [?]:
InChI=1/C9H8BrNO4/c10-5-1-2-7(12)6(3-5)9(15)11-4-8(13)14/h1-3,12H,4H2,(H,11,15)(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,5,11,6,4,3,12,8,7,10,15,13,14,9/E:(13,14)/rA:15nCCCCCCBrCONCCOOO/rB:s1;d2;s3;d4;d1s5;s6;s4;d8;s8;s10;s11;d12;s12;s3;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8BrNO4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.32685 |
Area: | 397.289 |
Solvation: | -3.60538 |
Coulombic: | -63.299 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 274.068 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.63 |
LogP (Chemaxon): | 1.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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