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Chemical ID: 4660451
Chemical ID:
4660451
Name [?]:
None
SMILES [?]:
CCOC(=O)c1cn2c3c(c1=O)cc(c(c3OCC2C)F)F
InChi [?]:
InChI=1/C15H13F2NO4/c1-3-21-15(20)9-5-18-7(2)6-22-14-11(17)10(16)4-8(12(14)18)13(9)19/h4-5,7H,3,6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,2,13,7,18,19,10,6,14,15,9,11,16,4,22,21,8,12,5,3,17/rA:22cCCOCOCCNCCCOCCCCOCCCFF/rB:s1;s2;s3;d4;s4;d6;s7;s8;s9;s6s10;d11;d10;s13;d14;d9s15;s16;s17;s8s18;s19;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13F2NO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.73269 |
Area: | 455.964 |
Solvation: | -5.66641 |
Coulombic: | -47.0025 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 309.265 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.86 |
LogP (Chemaxon): | 2.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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