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Chemical ID: 7323697
Chemical ID:
7323697
Name [?]:
N-benzyl-4-(1,3-dithiolan-2-yl)benzamide
SMILES [?]:
c1ccc(cc1)CNC(=O)c2ccc(cc2)C3SCCS3
InChi [?]:
InChI=1/C17H17NOS2/c19-16(18-12-13-4-2-1-3-5-13)14-6-8-15(9-7-14)17-20-10-11-21-17/h1-9,17H,10-12H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,12,16,13,15,19,20,7,4,11,14,9,17,8,10,18,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(20,21)/rA:21nCCCCCCCNCOCCCCCCCSCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;s18;s19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17NOS2 |
All Atoms: | 38 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9076 |
Area: | 526.593 |
Solvation: | -2.25725 |
Coulombic: | -26.9604 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 315.455 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.08 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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