ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4786280

Chemical ID:

4786280

Name [?]:

4-[4-(4-methoxyphenyl)thiazol-2-yl]-3-methyl-isoxazol-5-amine

SMILES [?]:

Cc1c(c(on1)N)c2nc(cs2)c3ccc(cc3)OC

InChi [?]:

InChI=1/C14H13N3O2S/c1-8-12(13(15)19-17-8)14-16-11(7-20-14)9-3-5-10(18-2)6-4-9/h3-7H,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,14,18,15,17,11,2,13,16,10,3,4,8,7,9,6,19,5,12/E:(3,4)(5,6)/rA:20nCCCCONNCNCCSCCCCCCOC/rB:s1;s2;d3;s4;d2s5;s4;s3;d8;s9;d10;s8s11;s10;s13;d14;s15;d16;d13s17;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₃N₃O₂S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.16919
Area:	466.566
Solvation:	-3.49496
Coulombic:	-33.9929

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	287.338
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	2.77
LogP (Chemaxon):	2.36

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