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Chemical ID: 4578529
Chemical ID:
4578529
Name [?]:
None
SMILES [?]:
COc1ccccc1c2c3c(cc(n2)C(=O)NCc4ccc(cc4)F)c5ccccc5[nH]3
InChi [?]:
InChI=1/C26H20FN3O2/c1-32-23-9-5-3-7-19(23)24-25-20(18-6-2-4-8-21(18)29-25)14-22(30-24)26(31)28-15-16-10-12-17(27)13-11-16/h2-14,29H,15H2,1H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,28,6,29,5,27,7,30,4,20,24,21,23,12,18,19,22,26,8,11,31,13,3,9,10,15,25,17,32,14,16,2/E:(10,11)(12,13)/rA:32nCOCCCCCCCCCCCNCONCCCCCCCFCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;d12;d9s13;s13;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s22;s11;s26;d27;s28;d29;d26s30;s10s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H20FN3O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.572 |
Area: | 644.36 |
Solvation: | -4.53698 |
Coulombic: | -53.4439 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 425.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.59 |
LogP (Chemaxon): | 5.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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