Chemical ID: 3999041

c1ccc2c(c1)N3C(=O)CCC3(S2)C(=O)O
Chemical ID:
3999041
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)N3C(=O)CCC3(S2)C(=O)O
InChi [?]:
InChI=1/C11H9NO3S/c13-9-5-6-11(10(14)15)12(9)7-3-1-2-4-8(7)16-11/h1-4H,5-6H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,10,11,5,4,8,14,12,7,9,15,16,13/E:(14,15)/rA:16cCCCCCCNCOCCCSCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s7s11;s4s12;s12;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H9NO3S
All Atoms:16
Heavy Atoms:16
Chiral Atoms:1
ZAP Information [?]
Total:6.44222
Area:375.985
Solvation:-2.9574
Coulombic:-43.4921
Bond Count [?]
All:18
Single:13
Double:5
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:235.26
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:0.68
LogP (Chemaxon):1.95

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