ChemDB: Chemical Search
Download
Chemical ID: 4943908
Chemical ID:
4943908
Name [?]:
5-(2-fluorophenyl)-3-(2-naphthyl)-6-thia-2-azabicyclo[5.4.0]undeca-2,8,10,12-tetraene
SMILES [?]:
c1ccc2cc(ccc2c1)C3=Nc4ccccc4SC(C3)c5ccccc5F
InChi [?]:
InChI=1/C25H18FNS/c26-21-10-4-3-9-20(21)25-16-23(27-22-11-5-6-12-24(22)28-25)19-14-13-17-7-1-2-8-18(17)15-19/h1-15,25H,16H2
InChi Info:
AuxInfo=1/0/N:1,2,24,25,15,16,10,3,23,26,14,17,8,7,5,21,9,4,6,22,27,13,11,18,20,28,12,19/rA:28cCCCCCCCCCCCNCCCCCCSCCCCCCCCF/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;d11;s12;s13;d14;s15;d16;d13s17;s18;s19;s11s20;s20;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H18FNS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5731 |
Area: | 571.984 |
Solvation: | -2.72646 |
Coulombic: | -14.4292 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 383.482 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.62 |
LogP (Chemaxon): | 7.2 |
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 |
---|