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Chemical ID: 6228635

Chemical ID:

6228635

Name [?]:

N-allyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3-diene-4-carboxamide

SMILES [?]:

C=CCNC(=O)c1cnc2n(c1=O)CCS2

InChi [?]:

InChI=1/C10H11N3O2S/c1-2-3-11-8(14)7-6-12-10-13(9(7)15)4-5-16-10/h2,6H,1,3-5H2,(H,11,14)

InChi Info:

AuxInfo=1/1/N:1,2,3,14,15,8,7,5,12,10,4,9,11,6,13,16/rA:16nCCCNCOCCNCNCOCCS/rB:d1;s2;s3;s4;d5;s5;d7;s8;d9;s10;s7s11;d12;s11;s14;s10s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₁N₃O₂S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.13109
Area:	409.547
Solvation:	-2.10758
Coulombic:	-44.7465

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	237.279
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	-0.41
LogP (Chemaxon):	0.26

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