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Chemical ID: 5216761
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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