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Chemical ID: 6049442
Chemical ID:
6049442
Name [?]:
8-phenyl-7-oxa-1-azabicyclo[3.3.0]octan-2-one
SMILES [?]:
c1ccc(cc1)C2N3C(CCC3=O)CO2
InChi [?]:
InChI=1/C12H13NO2/c14-11-7-6-10-8-15-12(13(10)11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,10,11,14,4,9,12,7,8,13,15/E:(2,3)(4,5)/rA:15cCCCCCCCNCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s8s11;d12;s9;s7s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13NO2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.24754 |
Area: | 355.967 |
Solvation: | -3.65164 |
Coulombic: | -24.4823 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 203.237 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.42 |
LogP (Chemaxon): | 1.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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