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Chemical ID: 6657814
Chemical ID:
6657814
Name [?]:
5-amino-2-anilino-benzenesulfonic acid
SMILES [?]:
c1ccc(cc1)Nc2ccc(cc2S(=O)(=O)O)N
InChi [?]:
InChI=1/C12H12N2O3S/c13-9-6-7-11(12(8-9)18(15,16)17)14-10-4-2-1-3-5-10/h1-8,14H,13H2,(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,10,9,12,11,4,8,13,18,7,15,16,17,14/E:(2,3)(4,5)(15,16,17)/CRV:18.6/rA:18nCCCCCCNCCCCCCSOOON/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s13;d14;d14;s14;s11;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.35911 |
Area: | 425.314 |
Solvation: | -2.27373 |
Coulombic: | -44.5791 |
Bond Count [?]
All: | 19 |
Single: | 11 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 264.301 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 5 |
XLogP: | 1.8 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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