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Chemical ID: 6178693
Chemical ID:
6178693
Name [?]:
2-bromo-5-(5-carboxypentylsulfamoyl)benzoic acid
SMILES [?]:
c1cc(c(cc1S(=O)(=O)NCCCCCC(=O)O)C(=O)O)Br
InChi [?]:
InChI=1/C13H16BrNO6S/c14-11-6-5-9(8-10(11)13(18)19)22(20,21)15-7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7H2,(H,16,17)(H,18,19)
InChi Info:
AuxInfo=1/1/N:13,14,12,15,1,2,11,5,6,4,3,16,19,22,10,17,18,20,21,8,9,7/E:(16,17)(18,19)(20,21)/CRV:22.6/rA:22nCCCCCCSOONCCCCCCOOCOOBr/rB:s1;d2;s3;d4;d1s5;s6;d7;d7;s7;s10;s11;s12;s13;s14;s15;d16;s16;s4;d19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16BrNO6S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.5797 |
Area: | 557.014 |
Solvation: | -4.34566 |
Coulombic: | -63.9663 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 394.239 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 1.9 |
LogP (Chemaxon): | 2.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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