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Chemical ID: 4581090
Chemical ID:
4581090
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)c2cc(=O)oc3c2ccc4c3CN(CO4)Cc5c(cccc5Cl)F
InChi [?]:
InChI=1/C25H19ClFNO4/c1-30-16-7-5-15(6-8-16)18-11-24(29)32-25-17(18)9-10-23-20(25)13-28(14-31-23)12-19-21(26)3-2-4-22(19)27/h2-11H,12-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,29,27,5,7,4,8,16,17,10,24,20,22,6,3,15,9,25,19,30,26,18,11,14,31,32,21,12,2,23,13/E:(5,6)(7,8)/rA:32cCOCCCCCCCCCOOCCCCCCCNCOCCCCCCCClF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s11;s13;s9s14;d15;s16;d17;d14s18;s19;s20;s21;s18s22;s21;s24;s25;d26;s27;d28;d25s29;s30;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H19ClFNO4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2418 |
Area: | 639.22 |
Solvation: | -5.73868 |
Coulombic: | -43.9642 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 451.874 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.63 |
LogP (Chemaxon): | 5.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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