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Chemical ID: 3997664
Chemical ID:
3997664
Name [?]:
2-(2-cyanophenyl)sulfonylaminoacetic acid
SMILES [?]:
c1ccc(c(c1)C#N)S(=O)(=O)NCC(=O)O
InChi [?]:
InChI=1/C9H8N2O4S/c10-5-7-3-1-2-4-8(7)16(14,15)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,7,13,5,4,14,8,12,15,16,10,11,9/E:(12,13)(14,15)/CRV:16.6/rA:16nCCCCCCCNSOONCCOO/rB:s1;d2;s3;d4;d1s5;s5;t7;s4;d9;d9;s9;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8N2O4S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.54302 |
Area: | 387.236 |
Solvation: | -3.13787 |
Coulombic: | -41.3371 |
Bond Count [?]
All: | 16 |
Single: | 9 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 240.237 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | -0.02 |
LogP (Chemaxon): | 0.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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