ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5635627

Chemical ID:

5635627

Name [?]:

3-allyl-5-[(4-hydroxyphenyl)methylene]-2-thioxo-thiazolidin-4-one

SMILES [?]:

C=CCN1C(=O)C(=Cc2ccc(cc2)O)SC1=S

InChi [?]:

InChI=1/C13H11NO2S2/c1-2-7-14-12(16)11(18-13(14)17)8-9-3-5-10(15)6-4-9/h2-6,8,15H,1,7H2

InChi Info:

AuxInfo=1/0/N:1,2,10,14,11,13,3,8,9,12,7,5,17,4,15,6,18,16/E:(3,4)(5,6)/rA:18nCCCNCOCCCCCCCCOSCS/rB:d1;s2;s3;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s12;s7;s4s16;d17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁NO₂S₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.90733
Area:	448.948
Solvation:	-2.31636
Coulombic:	-37.0374

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	3
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	277.364
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.04
LogP (Chemaxon):	3.26

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