ChemDB: Chemical Search
Download
Chemical ID: 7440839
Chemical ID:
7440839
Name [?]:
None
SMILES [?]:
c1cc(ccc1N2C3=C(C(=O)CCC3)C4(c5cc(ccc5NC4=O)F)C(=C2N)C#N)F
InChi [?]:
InChI=1/C23H16F2N4O2/c24-12-4-7-14(8-5-12)29-18-2-1-3-19(30)20(18)23(16(11-26)21(29)27)15-10-13(25)6-9-17(15)28-22(23)31/h4-10H,1-3,27H2,(H,28,31)
InChi Info:
AuxInfo=1/1/N:13,14,12,2,4,19,1,5,20,17,29,3,18,6,16,26,21,8,10,9,27,23,15,31,25,30,28,22,7,11,24/E:(4,5)(7,8)/rA:31cCCCCCCNCCCOCCCCCCCCCCNCOFCCNCNF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;s10;s12;s8s13;s9;s15;s16;d17;s18;d19;d16s20;s21;s15s22;d23;s18;s15;s7d26;s27;s26;t29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16F2N4O2 |
All Atoms: | 47 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.70948 |
Area: | 552.673 |
Solvation: | -5.10735 |
Coulombic: | -59.0917 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 10 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 418.396 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.21 |
LogP (Chemaxon): | 3.36 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|