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Chemical ID: 5788088
Chemical ID:
5788088
Name [?]:
5-bromo-2-(carboxymethylamino)benzoic acid
SMILES [?]:
c1cc(c(cc1Br)C(=O)O)NCC(=O)O
InChi [?]:
InChI=1/C9H8BrNO4/c10-5-1-2-7(11-4-8(12)13)6(3-5)9(14)15/h1-3,11H,4H2,(H,12,13)(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,5,12,6,4,3,13,8,7,11,14,15,9,10/E:(12,13)(14,15)/rA:15nCCCCCCBrCOONCCOO/rB:s1;d2;s3;d4;d1s5;s6;s4;d8;s8;s3;s11;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8BrNO4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.65412 |
Area: | 390.707 |
Solvation: | -3.11354 |
Coulombic: | -65.5721 |
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: | 2.11 |
LogP (Chemaxon): | 2.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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