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Chemical ID: 4692984
Chemical ID:
4692984
Name [?]:
2-(o-tolylmethyl)-2-azabicyclo[5.4.0]undeca-8,10,12-trien-3-one
SMILES [?]:
Cc1ccccc1CN2c3ccccc3CCCC2=O
InChi [?]:
InChI=1/C18H19NO/c1-14-7-2-3-9-16(14)13-19-17-11-5-4-8-15(17)10-6-12-18(19)20/h2-5,7-9,11H,6,10,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,13,12,17,3,14,6,16,11,18,8,2,15,7,10,19,9,20/rA:20nCCCCCCCCNCCCCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s17;s9s18;d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19NO |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.71279 |
Area: | 423.266 |
Solvation: | -1.86886 |
Coulombic: | -17.9498 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 265.35 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.6 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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