ChemDB: Chemical Search
Download
Chemical ID: 5928450
Chemical ID:
5928450
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)Cn2c3ccc(cc3c4c2nc(nn4)SCCCCC(=O)NCc5ccccc5)C
InChi [?]:
InChI=1/C30H31N5OS/c1-21-11-14-24(15-12-21)20-35-26-16-13-22(2)18-25(26)28-29(35)32-30(34-33-28)37-17-7-6-10-27(36)31-19-23-8-4-3-5-9-23/h3-5,8-9,11-16,18H,6-7,10,17,19-20H2,1-2H3,(H,31,36)
InChi Info:
AuxInfo=1/1/N:1,37,34,33,35,25,24,32,36,26,3,7,12,4,6,11,23,14,30,8,2,13,31,5,15,10,27,16,17,19,29,18,21,20,9,28,22/E:(4,5)(8,9)(11,12)(14,15)/rA:37nCCCCCCCCNCCCCCCCCNCNNSCCCCCONCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;s9s16;d17;s18;d19;d16s20;s19;s22;s23;s24;s25;s26;d27;s27;s29;s30;s31;d32;s33;d34;d31s35;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H31N5OS |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 17.0903 |
Area: | 810.879 |
Solvation: | -3.18165 |
Coulombic: | -43.1945 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 509.666 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.12 |
LogP (Chemaxon): | 6.92 |
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 |
---|