ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7355574

Chemical ID:

7355574

Name [?]:

3-[4-(5-bromo-2-thienyl)thiazol-2-yl]pyridine

SMILES [?]:

c1cc(cnc1)c2nc(cs2)c3ccc(s3)Br

InChi [?]:

InChI=1/C12H7BrN2S2/c13-11-4-3-10(17-11)9-7-16-12(15-9)8-2-1-5-14-6-8/h1-7H

InChi Info:

AuxInfo=1/0/N:1,2,13,14,6,4,10,3,9,12,15,7,17,5,8,11,16/rA:17nCCCCNCCNCCSCCCCSBr/rB:s1;d2;s3;d4;d1s5;s3;d7;s8;d9;s7s10;s9;d12;s13;d14;s12s15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₇BrN₂S₂
All Atoms:	24
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	9.86255
Area:	454.32
Solvation:	-1.49545
Coulombic:	-12.3704

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	323.233
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	2.59
LogP (Chemaxon):	3.59

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