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Chemical ID: 4157296

Chemical ID:

4157296

Name [?]:

ethyl 3-(carbamoylmethyl)-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate

SMILES [?]:

CCOC(=O)c1c(c2c(s1)ncn(c2=O)CC(=O)N)C

InChi [?]:

InChI=1/C12H13N3O4S/c1-3-19-12(18)9-6(2)8-10(20-9)14-5-15(11(8)17)4-7(13)16/h5H,3-4H2,1-2H3,(H2,13,16)

InChi Info:

AuxInfo=1/1/N:1,20,2,16,12,7,17,8,6,9,14,4,19,11,13,18,15,5,3,10/rA:20nCCOCOCCCCSNCNCOCCONC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;d11;s12;s8s13;d14;s13;s16;d17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₃N₃O₄S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	7.83369
Area:	472.516
Solvation:	-3.97921
Coulombic:	-64.9749

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	295.315
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	-1.07
LogP (Chemaxon):	-0.26

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