Chemical ID: 6117945

CCOC(=O)c1c2nc([nH]n2cn1)C(=O)C
Chemical ID:
6117945
Name [?]:
ethyl 3-acetyl-2,4,5,7-tetrazabicyclo[3.3.0]octa-2,6,8-triene-8-carboxylate
SMILES [?]:
CCOC(=O)c1c2nc([nH]n2cn1)C(=O)C
InChi [?]:
InChI=1/C9H10N4O3/c1-3-16-9(15)6-8-11-7(5(2)14)12-13(8)4-10-6/h4H,3H2,1-2H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,16,2,12,14,6,9,7,4,13,8,10,11,15,5,3/rA:16nCCOCOCCNCNNCNCOC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s9;s7s10;s11;s6d12;s9;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H10N4O3
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:7.21311
Area:407.608
Solvation:-2.97709
Coulombic:-51.2349
Bond Count [?]
All:17
Single:12
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:222.201
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:-0.32
LogP (Chemaxon):-0.44

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Descriptor Annotations

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