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Chemical ID: 4898652
Chemical ID:
4898652
Name [?]:
None
SMILES [?]:
c1cc(oc1)CN2C(c3c(=O)c4cc(ccc4oc3C2=O)F)c5ccc(c(c5)Cl)Cl
InChi [?]:
InChI=1/C22H12Cl2FNO4/c23-15-5-3-11(8-16(15)24)19-18-20(27)14-9-12(25)4-6-17(14)30-21(18)22(28)26(19)10-13-2-1-7-29-13/h1-9,19H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,24,15,25,16,5,28,13,6,23,14,3,12,26,27,17,9,8,10,19,20,30,29,22,7,11,21,4,18/rA:30cCCCOCCNCCCOCCCCCCOCCOFCCCCCCClCl/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s7s19;d20;s14;s8;s23;d24;s25;d26;d23s27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H12Cl2FNO4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.70855 |
Area: | 577.856 |
Solvation: | -5.73784 |
Coulombic: | -44.4966 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 444.239 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.23 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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