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Chemical ID: 5245938
Chemical ID:
5245938
Name [?]:
2,3-bis[2-(4-fluorophenyl)-2-oxo-ethyl]-7-phenyl-4,6,7-triazabicyclo[3.3.0]octa-1,3-dien-8-one
SMILES [?]:
c1ccc(cc1)N2C(=O)C3=C(C(=NC3N2)CC(=O)c4ccc(cc4)F)CC(=O)c5ccc(cc5)F
InChi [?]:
InChI=1/C27H19F2N3O3/c28-18-10-6-16(7-11-18)23(33)14-21-22(15-24(34)17-8-12-19(29)13-9-17)30-26-25(21)27(35)32(31-26)20-4-2-1-3-5-20/h1-13,26,31H,14-15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,30,34,20,24,31,33,21,23,26,16,29,19,32,22,4,11,12,27,17,10,14,8,35,25,13,15,7,28,18,9/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:35cCCCCCCNCOCCCNCNCCOCCCCCCFCCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;d10;s11;d12;s10s13;s7s14;s12;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;s11;s26;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H19F2N3O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.41631 |
Area: | 693.754 |
Solvation: | -7.92753 |
Coulombic: | -47.327 |
Bond Count [?]
All: | 39 |
Single: | 25 |
Double: | 14 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 471.455 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.79 |
LogP (Chemaxon): | 4.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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