Chemical ID: 3994335

c1cc(c(cc1S(=O)(=O)NCCC(=O)O)[N+](=O)[O-])Cl
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

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