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Chemical ID: 4706021

Chemical ID:

4706021

Name [?]:

N-(8-oxo-2-thiabicyclo[3.3.0]octa-3,9-dien-6-yl)furan-2-carboxamide

SMILES [?]:

c1cc(oc1)C(=O)NC2CC(=O)c3c2ccs3

InChi [?]:

InChI=1/C12H9NO3S/c14-9-6-8(7-3-5-17-11(7)9)13-12(15)10-2-1-4-16-10/h1-5,8H,6H2,(H,13,15)

InChi Info:

AuxInfo=1/1/N:1,2,15,5,16,10,14,9,11,3,13,6,8,12,7,4,17/rA:17cCCCOCCONCCCOCCCCS/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;s9;s10;d11;s11;s9d13;s14;d15;s13s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₉NO₃S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	7.32804
Area:	421.563
Solvation:	-3.21103
Coulombic:	-37.8053

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	247.271
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	0.34
LogP (Chemaxon):	0.35

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value