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Chemical ID: 4801580
Chemical ID:
4801580
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2Cc5ccccc5)F
InChi [?]:
InChI=1/C25H18FNO4/c1-30-18-10-7-16(8-11-18)22-21-23(28)19-13-17(26)9-12-20(19)31-24(21)25(29)27(22)14-15-5-3-2-4-6-15/h2-13,22H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,27,29,26,30,5,7,16,4,8,17,14,24,25,6,15,3,13,18,10,9,11,20,21,31,23,12,22,2,19/E:(3,4)(5,6)(7,8)(10,11)/rA:31cCOCCCCCCCCCOCCCCCCOCCONCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s20;d21;s9s21;s23;s24;s25;d26;s27;d28;d25s29;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H18FNO4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.59676 |
Area: | 604.831 |
Solvation: | -5.52402 |
Coulombic: | -46.4789 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 415.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.21 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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