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Chemical ID: 5254291
Chemical ID:
5254291
Name [?]:
1H-benzoimidazole-5-sulfonic acid
SMILES [?]:
c1cc2c(cc1S(=O)(=O)O)nc[nH]2
InChi [?]:
InChI=1/C7H6N2O3S/c10-13(11,12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)(H,10,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,5,12,6,3,4,13,11,8,9,10,7/E:(10,11,12)/CRV:13.6/rA:13nCCCCCCSOOONCN/rB:s1;d2;s3;d4;d1s5;s6;d7;d7;s7;s4;d11;s3s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H6N2O3S |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.99653 |
Area: | 333.191 |
Solvation: | -2.33325 |
Coulombic: | -30.7581 |
Bond Count [?]
All: | 14 |
Single: | 8 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 198.2 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | -0.16 |
LogP (Chemaxon): | -2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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