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Chemical ID: 4533953
Chemical ID:
4533953
Name [?]:
[2-(4-fluorophenyl)-2-oxo-ethyl] 2-(3-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)acetate
SMILES [?]:
c1ccc2c(c1)N(CC(=O)O2)CC(=O)OCC(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C18H14FNO5/c19-13-7-5-12(6-8-13)15(21)11-24-17(22)9-20-10-18(23)25-16-4-2-1-3-14(16)20/h1-8H,9-11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,20,24,21,23,12,8,16,19,22,5,17,4,13,9,25,7,18,14,10,15,11/E:(5,6)(7,8)/rA:25cCCCCCCNCCOOCCOOCCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s4s9;s7;s12;d13;s13;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14FNO5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.05593 |
Area: | 539.063 |
Solvation: | -6.42063 |
Coulombic: | -55.5382 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 343.306 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.67 |
LogP (Chemaxon): | 2.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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