Chemical ID: 4893537

CC(C)c1c2c(c3c4c(c(nc(n4)SC)N5CCN(CC5)C)sc3n1)CC(OC2)(C)C
Chemical ID:
4893537
Name [?]:
None
SMILES [?]:
CC(C)c1c2c(c3c4c(c(nc(n4)SC)N5CCN(CC5)C)sc3n1)CC(OC2)(C)C
InChi [?]:
InChI=1/C23H31N5OS2/c1-13(2)17-15-12-29-23(3,4)11-14(15)16-18-19(31-21(16)24-17)20(26-22(25-18)30-6)28-9-7-27(5)8-10-28/h13H,7-12H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,30,31,22,15,18,20,17,21,26,29,2,6,5,7,4,8,9,10,24,12,27,25,13,11,19,16,28,14,23/E:(1,2)(3,4)(7,8)(9,10)/rA:31nCCCCCCCCCCNCNSCNCCNCCCSCNCCOCCC/rB:s1;s2;s2;s4;d5;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s10;s16;s17;s18;s19;s16s20;s19;s9;d7s23;d4s24;s6;s26;s27;s5s28;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H31N5OS2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.7257
Area:638.901
Solvation:-3.24685
Coulombic:-37.9362
Bond Count [?]
All:35
Single:29
Double:6
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:457.657
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.47
LogP (Chemaxon):5.53

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