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Chemical ID: 5201581
Chemical ID:
5201581
Name [?]:
8-phenyl-2,4,7,8-tetrazabicyclo[3.3.0]octa-6,9-dien-3-one
SMILES [?]:
c1ccc(cc1)n2c3c(cn2)[nH]c(=O)[nH]3
InChi [?]:
InChI=1/C10H8N4O/c15-10-12-8-6-11-14(9(8)13-10)7-4-2-1-3-5-7/h1-6H,(H2,12,13,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,10,4,9,8,13,11,12,15,7,14/E:(2,3)(4,5)/rA:15nCCCCCCNCCCNNCON/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s9;s12;d13;s8s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H8N4O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.70767 |
Area: | 357.874 |
Solvation: | -2.23918 |
Coulombic: | -39.255 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 200.197 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.42 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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