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Chemical ID: 4800878
Chemical ID:
4800878
Name [?]:
N-(3-methyl-1,1-dioxo-thiolan-3-yl)benzamide
SMILES [?]:
CC1(CCS(=O)(=O)C1)NC(=O)c2ccccc2
InChi [?]:
InChI=1/C12H15NO3S/c1-12(7-8-17(15,16)9-12)13-11(14)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,13,17,3,4,8,12,10,2,9,11,6,7,5/E:(3,4)(5,6)(15,16)/CRV:17.6/rA:17cCCCCSOOCNCOCCCCCC/rB:s1;s2;s3;s4;d5;d5;s2s5;s2;s9;d10;s10;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15NO3S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.05125 |
Area: | 418.455 |
Solvation: | -3.41014 |
Coulombic: | -24.0581 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 253.318 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.78 |
LogP (Chemaxon): | -0.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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