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Chemical ID: 4744767
Chemical ID:
4744767
Name [?]:
3,4-dimethyl-5-pyrrol-1-yl-isoxazole
SMILES [?]:
Cc1c(noc1n2cccc2)C
InChi [?]:
InChI=1/C9H10N2O/c1-7-8(2)10-12-9(7)11-5-3-4-6-11/h3-6H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,9,10,8,11,2,3,6,4,7,5/E:(3,4)(5,6)/rA:12nCCCNOCNCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;d8;s9;s7d10;s3;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10N2O |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.03933 |
Area: | 323.793 |
Solvation: | -2.0555 |
Coulombic: | -9.83366 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 162.189 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.19 |
LogP (Chemaxon): | 1.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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