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Chemical ID: 4828037
Chemical ID:
4828037
Name [?]:
None
SMILES [?]:
CCCCCNc1c2c(c3c4c(c(nc3s2)N5CCCC5)COC(C4)(C)C)ncn1
InChi [?]:
InChI=1/C23H31N5OS/c1-4-5-6-9-24-20-19-18(25-14-26-20)17-15-12-23(2,3)29-13-16(15)21(27-22(17)30-19)28-10-7-8-11-28/h14H,4-13H2,1-3H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,26,27,2,3,4,19,20,5,18,21,25,22,29,11,12,10,9,8,7,13,15,24,6,28,30,14,17,23,16/E:(2,3)(7,8)(10,11)/rA:30nCCCCCNCCCCCCCNCSNCCCCCOCCCCNCN/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s13;s17;s18;s19;s17s20;s12;s22;s23;s11s24;s24;s24;s9;d28;d7s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N5OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5987 |
Area: | 654.712 |
Solvation: | -2.76907 |
Coulombic: | -44.214 |
Bond Count [?]
All: | 34 |
Single: | 28 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 425.591 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.93 |
LogP (Chemaxon): | 5.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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