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Chemical ID: 4157292

Chemical ID:

4157292

Name [?]:

ethyl 4-ethyl-7-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate

SMILES [?]:

CCn1cnc2c(c1=O)c(c(s2)C(=O)OCC)C

InChi [?]:

InChI=1/C12H14N2O3S/c1-4-14-6-13-10-8(11(14)15)7(3)9(18-10)12(16)17-5-2/h6H,4-5H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,17,18,2,16,4,10,7,11,6,8,13,5,3,9,14,15,12/rA:18nCCNCNCCCOCCSCOOCCC/rB:s1;s2;s3;d4;s5;d6;s3s7;d8;s7;d10;s6s11;s11;d13;s13;s15;s16;s10;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₄N₂O₃S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.82055
Area:	444.671
Solvation:	-2.29622
Coulombic:	-41.3807

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	266.317
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	0.7
LogP (Chemaxon):	1.41

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