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Chemical ID: 6542772
Chemical ID:
6542772
Name [?]:
4-(pentylaminomethylene)-2-[3-(trifluoromethyl)phenyl]-isoquinoline-1,3-dione
SMILES [?]:
CCCCCNC=C1c2ccccc2C(=O)N(C1=O)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C22H21F3N2O2/c1-2-3-6-12-26-14-19-17-10-4-5-11-18(17)20(28)27(21(19)29)16-9-7-8-15(13-16)22(23,24)25/h4-5,7-11,13-14,26H,2-3,6,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,11,12,4,22,23,21,10,13,5,25,7,24,20,9,14,8,15,18,26,27,28,29,6,17,16,19/E:(23,24,25)/rA:29nCCCCCNCCCCCCCCCONCOCCCCCCCFFF/rB:s1;s2;s3;s4;s5;s6;w7;s8;s9;d10;s11;d12;d9s13;s14;d15;s15;s8s17;d18;s17;s20;d21;s22;d23;d20s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21F3N2O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2655 |
Area: | 608.148 |
Solvation: | -2.93818 |
Coulombic: | -59.2806 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 402.41 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.69 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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