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Chemical ID: 3994335
Chemical ID:
3994335
Name [?]:
3-(4-chloro-3-nitro-phenyl)sulfonylaminopropanoic acid
SMILES [?]:
c1cc(c(cc1S(=O)(=O)NCCC(=O)O)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C9H9ClN2O6S/c10-7-2-1-6(5-8(7)12(15)16)19(17,18)11-4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,12,11,5,6,3,4,13,19,10,16,14,15,17,18,8,9,7/E:(13,14)(15,16)(17,18)/CRV:12.5,19.6/rA:19nCCCCCCSOONCCCOON+OO-Cl/rB:s1;d2;s3;d4;d1s5;s6;d7;d7;s7;s10;s11;s12;d13;s13;s4;d16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9ClN2O6S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.4529 |
Area: | 476.091 |
Solvation: | -9.44937 |
Coulombic: | -45.165 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 308.696 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 0.8 |
LogP (Chemaxon): | 1.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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