ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5814258

Chemical ID:

5814258

Name [?]:

5-fluoro-2-(3-pyridylmethylsulfanyl)-1H-benzoimidazole

SMILES [?]:

c1cc(cnc1)CSc2[nH]c3ccc(cc3n2)F

InChi [?]:

InChI=1/C13H10FN3S/c14-10-3-4-11-12(6-10)17-13(16-11)18-8-9-2-1-5-15-7-9/h1-7H,8H2,(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,2,13,12,6,15,4,7,3,14,11,16,9,18,5,10,17,8/rA:18nCCCCNCCSCNCCCCCCNF/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;d9s16;s14;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₀FN₃S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.06062
Area:	432.941
Solvation:	-2.76292
Coulombic:	-25.8931

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	259.303
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	2.42
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