Chemical ID: 5216761

c1cnn2c1[nH]nc(c2=O)C#N
Chemical ID:
5216761
Name [?]:
2-oxo-1,4,5,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene-3-carbonitrile
SMILES [?]:
c1cnn2c1[nH]nc(c2=O)C#N
InChi [?]:
InChI=1/C6H3N5O/c7-3-4-6(12)11-5(10-9-4)1-2-8-11/h1-2,10H
InChi Info:
AuxInfo=1/0/N:1,2,11,8,5,9,12,3,7,6,4,10/rA:12nCCNNCNNCCOCN/rB:s1;d2;s3;d1s4;s5;s6;d7;s4s8;d9;s8;t11;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C6H3N5O
All Atoms:12
Heavy Atoms:12
Chiral Atoms:0
ZAP Information [?]
Total:4.87958
Area:310.393
Solvation:-2.88024
Coulombic:-28.3675
Bond Count [?]
All:13
Single:8
Double:4
Rotors:0
Chiral:0
Rigid Segments:1
Chemical Properties
Molecular Weight:161.121
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:0.39
LogP (Chemaxon):0.03

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Descriptor Annotations

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