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Chemical ID: 4908667
Chemical ID:
4908667
Name [?]:
4-benzoyl-7-oxa-4-azabicyclo[4.3.0]non-9-en-8-one
SMILES [?]:
c1ccc(cc1)C(=O)N2CCC3=CC(=O)OC3C2
InChi [?]:
InChI=1/C14H13NO3/c16-13-8-11-6-7-15(9-12(11)18-13)14(17)10-4-2-1-3-5-10/h1-5,8,12H,6-7,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,11,10,13,18,4,12,17,14,7,9,15,8,16/E:(2,3)(4,5)/rA:18cCCCCCCCONCCCCCOOCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;d12;s13;d14;s14;s12s16;s9s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13NO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.98849 |
Area: | 413.354 |
Solvation: | -3.34535 |
Coulombic: | -37.2024 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 243.258 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.24 |
LogP (Chemaxon): | 0.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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