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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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value