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Chemical ID: 4922830
Chemical ID:
4922830
Name [?]:
4-methyl-8-oxo-bicyclo[3.2.1]oct-3-ene-1-carbonitrile
SMILES [?]:
CC1=CCC2(CCC1C2=O)C#N
InChi [?]:
InChI=1/C10H11NO/c1-7-2-4-10(6-11)5-3-8(7)9(10)12/h2,8H,3-5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,11,2,8,9,5,12,10/rA:12cCCCCCCCCCOCN/rB:s1;d2;s3;s4;s5;s6;s2s7;s5s8;d9;s5;t11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H11NO |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.70071 |
Area: | 319.895 |
Solvation: | -2.29667 |
Coulombic: | -10.5693 |
Bond Count [?]
All: | 13 |
Single: | 10 |
Double: | 2 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 161.2 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.51 |
LogP (Chemaxon): | 2.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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