ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5229695

Chemical ID:

5229695

Name [?]:

ethyl 10-oxo-9-oxa-4,8-diazabicyclo[5.3.0]dec-11-ene-4-carboxylate

SMILES [?]:

CCOC(=O)N1CCc2c([nH]oc2=O)CC1

InChi [?]:

InChI=1/C10H14N2O4/c1-2-15-10(14)12-5-3-7-8(4-6-12)11-16-9(7)13/h11H,2-6H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,8,15,7,16,9,10,13,4,11,6,14,5,3,12/rA:16nCCOCONCCCCNOCOCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;s11;s9s12;d13;s10;s6s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₄N₂O₄
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	6.87515
Area:	393.509
Solvation:	-2.96257
Coulombic:	-49.5779

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	226.229
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	0.21
LogP (Chemaxon):	-0.31

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value