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Chemical ID: 7436049
Chemical ID:
7436049
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C3(C(=C(N(C4=C3C(=O)CCC4)c5cccc(c5)C(F)(F)F)N)C#N)C(=O)N2
InChi [?]:
InChI=1/C24H17F3N4O2/c25-24(26,27)13-5-3-6-14(11-13)31-18-9-4-10-19(32)20(18)23(16(12-28)21(31)29)15-7-1-2-8-17(15)30-22(23)33/h1-3,5-8,11H,4,9-10,29H2,(H,30,33)
InChi Info:
AuxInfo=1/1/N:1,2,20,16,21,19,6,3,17,15,23,29,22,18,5,8,4,11,13,12,9,31,7,24,25,26,27,30,28,33,10,14,32/E:(25,26,27)/rA:33cCCCCCCCCCNCCCOCCCCCCCCCCFFFNCNCON/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;s10;s7d11;s12;d13;s13;s15;s11s16;s10;s18;d19;s20;d21;d18s22;s22;s24;s24;s24;s9;s8;t29;s7;d31;s4s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17F3N4O2 |
All Atoms: | 50 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3764 |
Area: | 583.248 |
Solvation: | -4.20478 |
Coulombic: | -71.7166 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 450.413 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.81 |
LogP (Chemaxon): | 3.96 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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