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Chemical ID: 3951245
Chemical ID:
3951245
Name [?]:
8-methyl-5-[(2-methyl-1-piperidyl)carbonylmethyl]-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
Cc1ccc2c(c1)N(C(=O)CO2)CC(=O)N3CCCCC3C
InChi [?]:
InChI=1/C17H22N2O3/c1-12-6-7-15-14(9-12)19(17(21)11-22-15)10-16(20)18-8-4-3-5-13(18)2/h6-7,9,13H,3-5,8,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,19,18,20,3,4,17,7,13,11,2,21,6,5,14,9,16,8,15,10,12/rA:22cCCCCCCCNCOCOCCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s8;s13;d14;s14;s16;s17;s18;s19;s16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N2O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.06223 |
Area: | 482.635 |
Solvation: | -4.00364 |
Coulombic: | -40.4795 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 302.368 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.87 |
LogP (Chemaxon): | 1.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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