ChemDB: Chemical Search
Download
Chemical ID: 4759691
Chemical ID:
4759691
Name [?]:
None
SMILES [?]:
CC(C)c1ccc(cc1)C2C3CSc4ccccc4C3=Nc5ccccc5S2
InChi [?]:
InChI=1/C25H23NS2/c1-16(2)17-11-13-18(14-12-17)25-20-15-27-22-9-5-3-7-19(22)24(20)26-21-8-4-6-10-23(21)28-25/h3-14,16,20,25H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,17,24,16,25,18,23,15,26,5,9,6,8,12,2,4,7,19,11,22,14,27,20,10,21,13,28/E:(1,2)(11,12)(13,14)/rA:28cCCCCCCCCCCCCSCCCCCCCNCCCCCCS/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s11s19;d20;s21;s22;d23;s24;d25;d22s26;s10s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23NS2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.2542 |
Area: | 588.366 |
Solvation: | -1.45492 |
Coulombic: | -12.0948 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 401.589 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.94 |
LogP (Chemaxon): | 7.63 |
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 |
---|