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Chemical ID: 7443169
Chemical ID:
7443169
Name [?]:
None
SMILES [?]:
CC(=C1C(=O)c2ccccc2C1=O)N3c4ccccc4N=C5CC(CC(=C5C3c6ccc(cc6)C(F)(F)F)O)(C)C
InChi [?]:
InChI=1/C33H27F3N2O3/c1-18(27-30(40)21-8-4-5-9-22(21)31(27)41)38-25-11-7-6-10-23(25)37-24-16-32(2,3)17-26(39)28(24)29(38)19-12-14-20(15-13-19)33(34,35)36/h4-15,29,39H,16-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,40,41,8,9,18,17,7,10,19,16,30,34,31,33,23,25,2,29,32,6,11,20,22,15,26,3,27,28,4,12,24,35,36,37,38,21,14,39,5,13/E:(2,3)(4,5)(8,9)(12,13)(14,15)(21,22)(30,31)(34,35,36)(40,41)/rA:41cCCCCOCCCCCCCONCCCCCCNCCCCCCCCCCCCCCFFFOCC/rB:s1;d2;s3;d4;s4;s6;d7;s8;d9;d6s10;s3s11;d12;s2;s14;s15;d16;s17;d18;d15s19;s20;d21;s22;s23;s24;s25;s22d26;s14s27;s28;s29;d30;s31;d32;d29s33;s32;s35;s35;s35;s26;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H27F3N2O3 |
All Atoms: | 68 |
Heavy Atoms: | 41 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7132 |
Area: | 682.741 |
Solvation: | -4.35537 |
Coulombic: | -63.7439 |
Bond Count [?]
All: | 46 |
Single: | 32 |
Double: | 14 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 556.574 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.8 |
LogP (Chemaxon): | 6.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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