ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4725474

Chemical ID:

4725474

Name [?]:

2-(3-chloro-4-fluoro-phenyl)amino-2-(2-thienyl)acetonitrile

SMILES [?]:

c1cc(sc1)C(C#N)Nc2ccc(c(c2)Cl)F

InChi [?]:

InChI=1/C12H8ClFN2S/c13-9-6-8(3-4-10(9)14)16-11(7-15)12-2-1-5-17-12/h1-6,11,16H

InChi Info:

AuxInfo=1/0/N:1,2,11,12,5,15,7,10,14,13,6,3,16,17,8,9,4/rA:17cCCCSCCCNNCCCCCCClF/rB:s1;d2;s3;d1s4;s3;s6;t7;s6;s9;s10;d11;s12;d13;d10s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₈ClFN₂S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	8.29101
Area:	443.82
Solvation:	-2.80448
Coulombic:	-20.495

Bond Count [?]

All:	18
Single:	12
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	266.723
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.58
LogP (Chemaxon):	3.54

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