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Chemical ID: 6182644

Chemical ID:

6182644

Name [?]:

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

SMILES [?]:

c1ccc(cc1)Cc2nnc(o2)SC=C(c3ccc(cc3)F)O

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/h1-9,11,21H,10H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,17,21,18,20,7,14,4,16,19,15,8,11,22,9,10,23,12,13/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCCCCCCCCNNCOSCCCCCCCCFO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s8s11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.8514
Area:	530.173
Solvation:	-3.40292
Coulombic:	-36.5541

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	5
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	328.362
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	5.59
LogP (Chemaxon):	2.93

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