Chemical ID: 4812763

CCCc1c2c(c3c4c(c(ncn4)SCCC)sc3n1)CC(OC2)(C)C
Chemical ID:
4812763
Name [?]:
None
SMILES [?]:
CCCc1c2c(c3c4c(c(ncn4)SCCC)sc3n1)CC(OC2)(C)C
InChi [?]:
InChI=1/C20H25N3OS2/c1-5-7-14-13-10-24-20(3,4)9-12(13)15-16-17(26-18(15)23-14)19(22-11-21-16)25-8-6-2/h11H,5-10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,17,25,26,2,16,3,15,21,24,12,6,5,4,7,8,9,19,10,22,13,11,20,23,14,18/E:(3,4)/rA:26nCCCCCCCCCCNCNSCCCSCNCCOCCC/rB:s1;s2;s3;s4;d5;s6;s7;s8;d9;s10;d11;d8s12;s10;s14;s15;s16;s9;d7s18;d4s19;s6;s21;s22;s5s23;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H25N3OS2
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:12.1673
Area:589.694
Solvation:-2.57504
Coulombic:-25.9619
Bond Count [?]
All:29
Single:23
Double:6
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:387.564
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.88
LogP (Chemaxon):5.32

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