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Chemical ID: 5180843
Chemical ID:
5180843
Name [?]:
1-(1,2,6-triazabicyclo[3.3.0]octa-2,4-dien-6-yl)ethanone
SMILES [?]:
CC(=O)N1CCn2c1ccn2
InChi [?]:
InChI=1/C7H9N3O/c1-6(11)9-4-5-10-7(9)2-3-8-10/h2-3H,4-5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,9,10,5,6,2,8,11,4,7,3/rA:11nCCONCCNCCCN/rB:s1;d2;s2;s4;s5;s6;s4s7;d8;s9;s7d10;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H9N3O |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.41449 |
Area: | 298.621 |
Solvation: | -3.05105 |
Coulombic: | -17.3585 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 151.166 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.28 |
LogP (Chemaxon): | -0.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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