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Chemical ID: 4603612

Chemical ID:

4603612

Name [?]:

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)-ethanone

SMILES [?]:

c1ccc(cc1)Cc2nnc(o2)SCC(=O)c3ccc(cc3)F

InChi [?]:

InChI=1/C17H13FN2O2S/c18-14-8-6-13(7-9-14)15(21)11-23-17-20-19-16(22-17)10-12-4-2-1-3-5-12/h1-9H,10-11H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,18,22,19,21,7,14,4,17,20,15,8,11,23,9,10,16,12,13/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCCCCCCCCNNCOSCCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s8s11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃FN₂O₂S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.5662
Area:	537.344
Solvation:	-3.86739
Coulombic:	-27.2105

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	328.362
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	4.68
LogP (Chemaxon):	3.19

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value