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Chemical ID: 4645455
Chemical ID:
4645455
Name [?]:
None
SMILES [?]:
COc1cccc2c1OC(N3C2CC(=N3)c4ccccc4)c5ccc(cc5)F
InChi [?]:
InChI=1/C23H19FN2O2/c1-27-21-9-5-8-18-20-14-19(15-6-3-2-4-7-15)25-26(20)23(28-22(18)21)16-10-12-17(24)13-11-16/h2-13,20,23H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,5,17,21,6,4,23,27,24,26,13,16,22,25,7,14,12,3,8,10,28,15,11,2,9/E:(3,4)(6,7)(10,11)(12,13)/rA:28cCOCCCCCCOCNCCCNCCCCCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s7s11;s12;s13;s11d14;s14;s16;d17;s18;d19;d16s20;s10;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19FN2O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 8.85683 |
Area: | 570.065 |
Solvation: | -5.39478 |
Coulombic: | -27.7442 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 374.408 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.49 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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