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Chemical ID: 3951244
Chemical ID:
3951244
Name [?]:
8-methyl-5-(1-piperidylcarbonylmethyl)-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
Cc1ccc2c(c1)N(C(=O)CO2)CC(=O)N3CCCCC3
InChi [?]:
InChI=1/C16H20N2O3/c1-12-5-6-14-13(9-12)18(16(20)11-21-14)10-15(19)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,3,4,17,21,7,13,11,2,6,5,14,9,16,8,15,10,12/E:(3,4)(7,8)/rA:21nCCCCCCCNCOCOCCONCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s8;s13;d14;s14;s16;s17;s18;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.57587 |
Area: | 469.687 |
Solvation: | -4.16632 |
Coulombic: | -40.3158 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 288.342 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.41 |
LogP (Chemaxon): | 0.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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