ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7246007

Chemical ID:

7246007

Name [?]:

2-[4-(5-chloro-2-methoxy-phenyl)thiazol-2-yl]acetonitrile

SMILES [?]:

COc1ccc(cc1c2csc(n2)CC#N)Cl

InChi [?]:

InChI=1/C12H9ClN2OS/c1-16-11-3-2-8(13)6-9(11)10-7-17-12(15-10)4-5-14/h2-3,6-7H,4H2,1H3

InChi Info:

AuxInfo=1/0/N:1,5,4,14,15,7,10,6,8,9,3,12,17,16,13,2,11/rA:17nCOCCCCCCCCSCNCCNCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s11;s9d12;s12;s14;t15;s6;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₉ClN₂OS
All Atoms:	26
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.56895
Area:	450.221
Solvation:	-3.68657
Coulombic:	-14.1505

Bond Count [?]

All:	18
Single:	12
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	264.731
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.57
LogP (Chemaxon):	3.23

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