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Chemical ID: 7974774
Chemical ID:
7974774
Name [?]:
2-(ethyl-methylsulfonyl-amino)benzothiazole-6-carboxylic acid
SMILES [?]:
CCN(c1nc2ccc(cc2s1)C(=O)O)S(=O)(=O)C
InChi [?]:
InChI=1/C11H12N2O4S2/c1-3-13(19(2,16)17)11-12-8-5-4-7(10(14)15)6-9(8)18-11/h4-6H,3H2,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,19,2,8,7,10,9,6,11,13,4,5,3,14,15,17,18,12,16/E:(14,15)(16,17)/CRV:19.6/rA:19nCCNCNCCCCCCSCOOSOOC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s4s11;s9;d13;s13;s3;d16;d16;s16;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.6878,-.4765,-1.2033;2.061,-.5894,-1.2152;2.9188,-.3295,-.2521;4.2481,-.4871,-.403;5.2684,-.243,.5501;6.573,-.4501,.2467;6.9659,-.9126,-1.0178;5.9841,-1.164,-1.9834;4.6697,-.9535,-1.6725;3.1297,-1.1338,-2.5403;8.3902,-1.1301,-1.3252;8.7204,-1.531,-2.4239;9.3271,-.8843,-.388;-.1875,-.8749,-2.5515;.6519,-1.8171,-3.205;-1.4511,-1.2364,-2.0113;-.274,.6898,-3.4652;
Chemical Details
Atom Count
Formula: | C11H12N2O4S2 |
All Atoms: | 31 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.91663 |
Area: | 457.625 |
Solvation: | -3.52399 |
Coulombic: | -38.5654 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 300.356 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.77 |
LogP (Chemaxon): | 1.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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