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Chemical ID: 4098500
Chemical ID:
4098500
Name [?]:
5-amino-3-methyl-8-oxa-4-azabicyclo[4.3.0]nona-1,3,5-trien-7-one
SMILES [?]:
Cc1cc2c(c(n1)N)C(=O)OC2
InChi [?]:
InChI=1/C8H8N2O2/c1-4-2-5-3-12-8(11)6(5)7(9)10-4/h2H,3H2,1H3,(H2,9,10)
InChi Info:
AuxInfo=1/1/N:1,3,12,2,4,5,6,9,8,7,10,11/rA:12nCCCCCCNNCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;s9;s4s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H8N2O2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.02523 |
Area: | 309.624 |
Solvation: | -2.71537 |
Coulombic: | -39.2295 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 164.161 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 0.62 |
LogP (Chemaxon): | 0.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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