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Chemical ID: 5713301
Chemical ID:
5713301
Name [?]:
(3-oxo-2,4-dihydroquinoxalin-1-yl)carbonylmethyl 2,6-difluorobenzoate
SMILES [?]:
c1ccc2c(c1)NC(=O)CN2C(=O)COC(=O)c3c(cccc3F)F
InChi [?]:
InChI=1/C17H12F2N2O4/c18-10-4-3-5-11(19)16(10)17(24)25-9-15(23)21-8-14(22)20-12-6-1-2-7-13(12)21/h1-7H,8-9H2,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,21,20,22,6,3,10,14,19,23,5,4,8,12,18,16,25,24,7,11,9,13,17,15/E:(4,5)(10,11)(18,19)/rA:25nCCCCCCNCOCNCOCOCOCCCCCCFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s4s10;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12F2N2O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.14828 |
Area: | 521.979 |
Solvation: | -5.90121 |
Coulombic: | -61.8488 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 346.285 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.88 |
LogP (Chemaxon): | 1.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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