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Chemical ID: 4913923
Chemical ID:
4913923
Name [?]:
5,6,7-triazabicyclo[3.3.0]octa-6,8-dien-8-ylmethyl acetate
SMILES [?]:
CC(=O)OCc1c2n(nn1)CCC2
InChi [?]:
InChI=1/C8H11N3O2/c1-6(12)13-5-7-8-3-2-4-11(8)10-9-7/h2-5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,12,13,11,5,2,6,7,10,9,8,3,4/rA:13nCCOOCCCNNNCCC/rB:s1;d2;s2;s4;s5;d6;s7;s8;s6d9;s8;s11;s7s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H11N3O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.84411 |
Area: | 354.877 |
Solvation: | -3.0278 |
Coulombic: | -19.6916 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 181.192 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.06 |
LogP (Chemaxon): | -0.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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