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Chemical ID: 4648345
Chemical ID:
4648345
Name [?]:
phenacyl 2-(9-oxo-10-oxa-7-azabicyclo[4.4.0]deca-1,3,5-trien-7-yl)acetate
SMILES [?]:
c1ccc(cc1)C(=O)COC(=O)CN2CC(=O)Oc3c2cccc3
InChi [?]:
InChI=1/C18H15NO5/c20-15(13-6-2-1-3-7-13)12-23-17(21)10-19-11-18(22)24-16-9-5-4-8-14(16)19/h1-9H,10-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,22,23,3,5,21,24,13,15,9,4,20,7,19,11,16,14,8,12,17,10,18/E:(2,3)(6,7)/rA:24cCCCCCCCOCOCOCNCCOOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s11;s13;s14;s15;d16;s16;s18;s14s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15NO5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.97441 |
Area: | 534.137 |
Solvation: | -5.37901 |
Coulombic: | -53.0143 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 325.315 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.51 |
LogP (Chemaxon): | 2.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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