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Chemical ID: 3990929
Chemical ID:
3990929
Name [?]:
None
SMILES [?]:
Cc1c(c-2c(n1c3cccc(c3)C(F)(F)F)CCc4c2nn(c4)c5ccccc5)C=O
InChi [?]:
InChI=1/C24H18F3N3O/c1-15-20(14-31)22-21(30(15)19-9-5-6-17(12-19)24(25,26)27)11-10-16-13-29(28-23(16)22)18-7-3-2-4-8-18/h2-9,12-14H,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,27,26,28,9,10,25,29,8,18,17,12,23,30,2,19,11,24,7,3,5,4,20,13,14,15,16,21,22,6,31/E:(3,4)(7,8)(25,26,27)/rA:31nCCCCCNCCCCCCCFFFCCCCNNCCCCCCCCO/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s13;s13;s5;s17;s18;s4s19;d20;s21;d19s22;s22;s24;d25;s26;d27;d24s28;s3;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H18F3N3O |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1583 |
Area: | 601.775 |
Solvation: | -3.88611 |
Coulombic: | -36.5582 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 421.415 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.21 |
LogP (Chemaxon): | 5.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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