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Chemical ID: 4926553
Chemical ID:
4926553
Name [?]:
1-[(2-benzylsulfinylphenyl)methyl]pyrrole
SMILES [?]:
c1ccc(cc1)CS(=O)c2ccccc2Cn3cccc3
InChi [?]:
InChI=1/C18H17NOS/c20-21(15-16-8-2-1-3-9-16)18-11-5-4-10-17(18)14-19-12-6-7-13-19/h1-13H,14-15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,13,12,19,20,3,5,14,11,18,21,16,7,4,15,10,17,9,8/E:(2,3)(6,7)(8,9)(12,13)/rA:21cCCCCCCCSOCCCCCCCNCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s16;s17;d18;s19;s17d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17NOS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.40116 |
Area: | 486.987 |
Solvation: | -2.77351 |
Coulombic: | -12.1743 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 295.4 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.99 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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