ChemDB: Chemical Search
Download
Chemical ID: 4591161
Chemical ID:
4591161
Name [?]:
None
SMILES [?]:
CN1C2CCC1C3C(C(C(=C(C3=C2)C#N)N)(C#N)C#N)c4cccc(c4)F
InChi [?]:
InChI=1/C21H18FN5/c1-27-14-5-6-17(27)18-15(8-14)16(9-23)20(26)21(10-24,11-25)19(18)12-3-2-4-13(22)7-12/h2-4,7-8,14,17-19H,5-6,26H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,4,5,26,13,14,17,19,21,25,3,12,11,6,7,8,10,9,27,15,18,20,16,2/E:(10,11)(24,25)/rA:27cCNCCCCCCCCCCCCNNCNCNCCCCCCF/rB:s1;s2;s3;s4;s2s5;s6;s7;s8;s9;d10;s7s11;s3d12;s11;t14;s10;s9;t17;s9;t19;s8;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18FN5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 9.51207 |
Area: | 524.861 |
Solvation: | -3.60946 |
Coulombic: | -35.0499 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 359.4 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.54 |
LogP (Chemaxon): | 1.41 |
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 |
---|