Chemical ID: 4546125

CCC(C)(C)C1CCc2c(sc3c2C(=NC(N3)c4ccccc4)O)C1
Chemical ID:
4546125
Name [?]:
None
SMILES [?]:
CCC(C)(C)C1CCc2c(sc3c2C(=NC(N3)c4ccccc4)O)C1
InChi [?]:
InChI=1/C21H26N2OS/c1-4-21(2,3)14-10-11-15-16(12-14)25-20-17(15)19(24)22-18(23-20)13-8-6-5-7-9-13/h5-9,14,18,23H,4,10-12H2,1-3H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,4,5,2,21,20,22,19,23,7,8,25,18,6,9,10,13,16,14,12,3,15,17,24,11/E:(2,3)(6,7)(8,9)/rA:25cCCCCCCCCCCSCCCNCNCCCCCCOC/rB:s1;s2;s3;s3;s3;s6;s7;s8;d9;s10;s11;s9d12;s13;d14;s15;s12s16;s16;s18;d19;s20;d21;d18s22;s14;s6s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H26N2OS
All Atoms:25
Heavy Atoms:25
Chiral Atoms:2
ZAP Information [?]
Total:12.1386
Area:550.126
Solvation:-1.61455
Coulombic:-39.1816
Bond Count [?]
All:28
Single:22
Double:6
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:354.51
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:5.47
LogP (Chemaxon):5.45

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