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Chemical ID: 3999041
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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