Chemical ID: 4522221

c1cc(oc1)C2=CC(=O)Nc3c(non3)N2
Chemical ID:
4522221
Name [?]:
5-(2-furyl)-9-oxa-2,6,8,10-tetrazabicyclo[5.3.0]deca-4,7,10-trien-3-one
SMILES [?]:
c1cc(oc1)C2=CC(=O)Nc3c(non3)N2
InChi [?]:
InChI=1/C9H6N4O3/c14-7-4-5(6-2-1-3-15-6)10-8-9(11-7)13-16-12-8/h1-4H,(H,10,12)(H,11,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,5,7,6,3,8,12,11,16,10,13,15,9,4,14/rA:16nCCCOCCCCONCCNONN/rB:s1;d2;s3;d1s4;s3;d6;s7;d8;s8;s10;s11;d12;s13;d11s14;s6s12;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H6N4O3
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:6.37888
Area:373.269
Solvation:-2.95285
Coulombic:-42.7213
Bond Count [?]
All:18
Single:12
Double:6
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:218.169
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:1.6
LogP (Chemaxon):0.33

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