Chemical ID: 4547294

CCC(C)(C)C1CCc2c(sc3c2C(=NC(N3)c4ccc(cc4)C)O)C1
Chemical ID:
4547294
Name [?]:
None
SMILES [?]:
CCC(C)(C)C1CCc2c(sc3c2C(=NC(N3)c4ccc(cc4)C)O)C1
InChi [?]:
InChI=1/C22H28N2OS/c1-5-22(3,4)15-10-11-16-17(12-15)26-21-18(16)20(25)23-19(24-21)14-8-6-13(2)7-9-14/h6-9,15,19,24H,5,10-12H2,1-4H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,24,4,5,2,20,22,19,23,7,8,26,21,18,6,9,10,13,16,14,12,3,15,17,25,11/E:(3,4)(6,7)(8,9)/rA:26cCCCCCCCCCCSCCCNCNCCCCCCCOC/rB:s1;s2;s3;s3;s3;s6;s7;s8;d9;s10;s11;s9d12;s13;d14;s15;s12s16;s16;s18;d19;s20;d21;d18s22;s21;s14;s6s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H28N2OS
All Atoms:26
Heavy Atoms:26
Chiral Atoms:2
ZAP Information [?]
Total:12.704
Area:573.644
Solvation:-1.63713
Coulombic:-38.9295
Bond Count [?]
All:29
Single:23
Double:6
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:368.537
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:5.91
LogP (Chemaxon):5.92

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