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Chemical ID: 5726708
Chemical ID:
5726708
Name [?]:
4-hydroxy-5-azabicyclo[4.3.0]nona-2,4,10-triene-3-carbonitrile
SMILES [?]:
c1c2c(nc(c1C#N)O)CCC2
InChi [?]:
InChI=1/C9H8N2O/c10-5-7-4-6-2-1-3-8(6)11-9(7)12/h4H,1-3H2,(H,11,12)
InChi Info:
AuxInfo=1/1/N:11,12,10,1,7,2,6,3,5,8,4,9/rA:12nCCCNCCCNOCCC/rB:s1;d2;s3;d4;d1s5;s6;t7;s5;s3;s10;s2s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8N2O |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.86767 |
Area: | 322.569 |
Solvation: | -2.19654 |
Coulombic: | -24.6785 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 3 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 160.173 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.59 |
LogP (Chemaxon): | 1.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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