Chemical ID: 5281836

CCc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)C)c5ccc(cc5)OCC=C
Chemical ID:
5281836
Name [?]:
None
SMILES [?]:
CCc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)C)c5ccc(cc5)OCC=C
InChi [?]:
InChI=1/C25H21N3O4S/c1-4-12-31-16-9-7-15(8-10-16)21-20-22(29)17-13-14(3)6-11-18(17)32-23(20)24(30)28(21)25-27-26-19(5-2)33-25/h4,6-11,13,21H,1,5,12H2,2-3H3
InChi Info:
AuxInfo=1/0/N:33,1,23,32,2,16,25,29,26,28,17,31,14,15,24,27,13,18,3,10,9,11,20,21,6,4,5,8,12,22,30,19,7/E:(7,8)(9,10)/rA:33cCCCNNCSNCCCOCCCCCCOCCOCCCCCCCOCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s8s20;d21;s15;s9;s24;d25;s26;d27;d24s28;s27;s30;s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H21N3O4S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:12.4889
Area:685.798
Solvation:-4.65607
Coulombic:-48.2768
Bond Count [?]
All:37
Single:25
Double:12
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:459.518
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.72
LogP (Chemaxon):4.13

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue