ChemDB: Chemical Search
Download
Chemical ID: 3887678
Chemical ID:
3887678
Name [?]:
None
SMILES [?]:
CCOC(=O)C(C)N1c2c(c3c(s2)CCCC3)C(=NCC1=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C23H26N2O4S/c1-4-29-23(27)14(2)25-19(26)13-24-21(15-9-11-16(28-3)12-10-15)20-17-7-5-6-8-18(17)30-22(20)25/h9-12,14H,4-8,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,7,30,2,16,15,17,14,24,28,25,27,20,6,23,26,11,12,21,10,18,9,4,19,8,22,5,29,3,13/E:(9,10)(11,12)/rA:30cCCOCOCCNCCCCSCCCCCNCCOCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s6;s8;d9;s10;d11;s9s12;s12;s14;s15;s11s16;s10;d18;s19;s8s20;d21;s18;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8068 |
Area: | 618.576 |
Solvation: | -4.65759 |
Coulombic: | -49.4409 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 426.53 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.58 |
LogP (Chemaxon): | 3.11 |
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 |
---|