Chemical ID: 7120827

CCOC(=O)c1c2n(c[nH+]1)C(OC2=O)(C)C
Chemical ID:
7120827
Name [?]:
ethyl 4,4-dimethyl-2-oxo-3-oxa-5-aza-7-azoniabicyclo[3.3.0]octa-6,8-diene-8-carboxylate
SMILES [?]:
CCOC(=O)c1c2n(c[nH+]1)C(OC2=O)(C)C
InChi [?]:
InChI=1/C10H12N2O4/c1-4-15-8(13)6-7-9(14)16-10(2,3)12(7)5-11-6/h5H,4H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,15,16,2,9,6,7,4,13,11,10,8,5,14,3,12/E:(2,3)/rA:16nCCOCOCCNCN+COCOCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6d9;s8;s11;s7s12;d13;s11;s11;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H13N2O4+
All Atoms:29
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:-27.9776
Area:395.609
Solvation:-37.8679
Coulombic:-33.1537
Bond Count [?]
All:17
Single:13
Double:4
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:225.221
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:1.83
LogP (Chemaxon):0.42

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue