ChemDB: Chemical Search
Download
Chemical ID: 7027767
Chemical ID:
7027767
Name [?]:
None
SMILES [?]:
CC1(CC2=C(C(c3c(nc(nc3N2)SC)N)c4cccc(c4OC)OC)C(=O)C1)C
InChi [?]:
InChI=1/C22H26N4O3S/c1-22(2)9-12-16(13(27)10-22)15(11-7-6-8-14(28-3)18(11)29-4)17-19(23)25-21(30-5)26-20(17)24-12/h6-8,15H,9-10H2,1-5H3,(H3,23,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,30,26,24,15,19,18,20,3,29,17,4,27,21,6,5,7,22,8,12,10,2,16,13,9,11,28,25,23,14/E:(1,2)/rA:30cCCCCCCCCNCNCNSCNCCCCCCOCOCCOCC/rB:s1;s2;s3;d4;s5;s6;s7;d8;s9;d10;d7s11;s4s12;s10;s14;s8;s6;s17;d18;s19;d20;d17s21;s22;s23;s21;s25;s5;d27;s2s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N4O3S |
All Atoms: | 56 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.13589 |
Area: | 586.63 |
Solvation: | -5.52985 |
Coulombic: | -61.5572 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 426.533 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.31 |
LogP (Chemaxon): | 3.44 |
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 |
---|