ChemDB: Chemical Search
Download
Chemical ID: 4637212
Chemical ID:
4637212
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)n2c(=O)c3c4c(sc3nc2SCCc5ccccc5)CN(CC4)C
InChi [?]:
InChI=1/C25H25N3OS2/c1-17-8-10-19(11-9-17)28-24(29)22-20-12-14-27(2)16-21(20)31-23(22)26-25(28)30-15-13-18-6-4-3-5-7-18/h3-11H,12-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,24,23,25,22,26,3,7,4,6,30,20,29,19,27,2,21,5,12,13,11,15,9,17,16,28,8,10,18,14/E:(4,5)(6,7)(8,9)(10,11)/rA:31cCCCCCCCNCOCCCSCNCSCCCCCCCCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;d12;s13;d11s14;s15;s8d16;s17;s18;s19;s20;s21;d22;s23;d24;d21s25;s13;s27;s28;s12s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25N3OS2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.4203 |
Area: | 670.981 |
Solvation: | -2.35425 |
Coulombic: | -31.2154 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 447.618 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.89 |
LogP (Chemaxon): | 5.94 |
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 |
---|