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Chemical ID: 6506353
Chemical ID:
6506353
Name [?]:
3-(p-tolylsulfanylmethylene)isoindolin-1-one
SMILES [?]:
Cc1ccc(cc1)SC=C2c3ccccc3C(=O)N2
InChi [?]:
InChI=1/C16H13NOS/c1-11-6-8-12(9-7-11)19-10-15-13-4-2-3-5-14(13)16(18)17-15/h2-10H,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,13,14,12,15,3,7,4,6,9,2,5,11,16,10,17,19,18,8/E:(6,7)(8,9)/rA:19nCCCCCCCSCCCCCCCCCON/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;w9;s10;s11;d12;s13;d14;d11s15;s16;d17;s10s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13NOS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.77417 |
Area: | 458.382 |
Solvation: | -1.6854 |
Coulombic: | -24.6144 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 267.347 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.53 |
LogP (Chemaxon): | 2.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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