ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6502618

Chemical ID:

6502618

Name [?]:

2-imino-5-(1H-indol-3-ylmethylene)thiazolidin-4-one

SMILES [?]:

c1ccc2c(c1)c(c[nH]2)C=C3C(=O)NC(=N)S3

InChi [?]:

InChI=1/C12H9N3OS/c13-12-15-11(16)10(17-12)5-7-6-14-9-4-2-1-3-8(7)9/h1-6,14H,(H2,13,15,16)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,10,8,7,5,4,11,12,15,16,9,14,13,17/rA:17nCCCCCCCCNCCCONCNS/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s7;w10;s11;d12;s12;s14;w15;s11s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₉N₃OS
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.83034
Area:	405.264
Solvation:	-2.30126
Coulombic:	-44.8667

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	1
Chiral:	2
Rigid Segments:	2

Chemical Properties

Molecular Weight:	243.285
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.91
LogP (Chemaxon):	2.4

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