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Chemical ID: 3996791
Chemical ID:
3996791
Name [?]:
2-(carboxymethylsulfamoyl)benzene-1,4-dicarboxylic acid
SMILES [?]:
c1cc(c(cc1C(=O)O)S(=O)(=O)NCC(=O)O)C(=O)O
InChi [?]:
InChI=1/C10H9NO8S/c12-8(13)4-11-20(18,19)7-3-5(9(14)15)1-2-6(7)10(16)17/h1-3,11H,4H2,(H,12,13)(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,5,14,6,3,4,15,7,18,13,16,17,8,9,19,20,11,12,10/E:(12,13)(14,15)(16,17)(18,19)/CRV:20.6/rA:20nCCCCCCCOOSOONCCOOCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;d10;s10;s13;s14;d15;s15;s3;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9NO8S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.17934 |
Area: | 457.227 |
Solvation: | -5.25133 |
Coulombic: | -89.7913 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 303.246 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 9 |
XLogP: | -0.52 |
LogP (Chemaxon): | -0.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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