Chemical ID: 5209477

COC(=O)C1Cc2cncn2C(=O)N1
Chemical ID:
5209477
Name [?]:
methyl 5-oxo-4,6,8-triazabicyclo[4.3.0]nona-7,9-diene-3-carboxylate
SMILES [?]:
COC(=O)C1Cc2cncn2C(=O)N1
InChi [?]:
InChI=1/C8H9N3O3/c1-14-7(12)6-2-5-3-9-4-11(5)8(13)10-6/h3-4,6H,2H2,1H3,(H,10,13)
InChi Info:
AuxInfo=1/1/N:1,6,8,10,7,5,3,12,9,14,11,4,13,2/rA:14cCOCOCCCCNCNCON/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;s7s10;s11;d12;s5s12;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H9N3O3
All Atoms:14
Heavy Atoms:14
Chiral Atoms:1
ZAP Information [?]
Total:5.58263
Area:350.905
Solvation:-3.18999
Coulombic:-50.938
Bond Count [?]
All:15
Single:11
Double:4
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:195.175
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:-1.37
LogP (Chemaxon):-1.43

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