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Chemical ID: 5973095
Chemical ID:
5973095
Name [?]:
8-acetyl-5-(1-piperidylcarbonylmethyl)-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CC(=O)c1ccc2c(c1)N(C(=O)CO2)CC(=O)N3CCCCC3
InChi [?]:
InChI=1/C17H20N2O4/c1-12(20)13-5-6-15-14(9-13)19(17(22)11-23-15)10-16(21)18-7-3-2-4-8-18/h5-6,9H,2-4,7-8,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,20,22,5,6,19,23,9,15,13,2,4,8,7,16,11,18,10,3,17,12,14/E:(3,4)(7,8)/rA:23nCCOCCCCCCNCOCOCCONCCCCC/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;s7s13;s10;s15;d16;s16;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N2O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.40227 |
Area: | 505.7 |
Solvation: | -5.24023 |
Coulombic: | -46.7166 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 316.352 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 0.81 |
LogP (Chemaxon): | -0.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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