Chemical ID: 5788088

c1cc(c(cc1Br)C(=O)O)NCC(=O)O
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

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Descriptor Annotations

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