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Chemical ID: 5772050

Chemical ID:

5772050

Name [?]:

8-(2-oxoindolin-3-yl)-7-thia-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one

SMILES [?]:

c1ccc2c(c1)C(C(=O)N2)C3C(=O)Nc4ccccc4S3

InChi [?]:

InChI=1/C16H12N2O2S/c19-15-13(9-5-1-2-6-10(9)17-15)14-16(20)18-11-7-3-4-8-12(11)21-14/h1-8,13-14H,(H,17,19)(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,2,17,18,6,3,16,19,5,4,15,20,7,11,8,12,10,14,9,13,21/rA:21cCCCCCCCCONCCONCCCCCCS/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s4s8;s7;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s11s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₂N₂O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	2

ZAP Information [?]

Total:	7.71757
Area:	442.948
Solvation:	-3.35613
Coulombic:	-41.5181

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	296.345
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.45
LogP (Chemaxon):	2.61

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value