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Chemical ID: 5287435
Chemical ID:
5287435
Name [?]:
None
SMILES [?]:
CCCCN(C)c1c2c(c3c4c(c(nc3s2)CCC)CCC4)ncn1
InChi [?]:
InChI=1/C20H26N4S/c1-4-6-11-24(3)19-18-17(21-12-22-19)16-14-10-7-9-13(14)15(8-5-2)23-20(16)25-18/h12H,4-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,6,2,18,3,21,17,20,22,4,24,12,11,13,10,9,8,7,15,23,25,14,5,16/rA:25nCCCCNCCCCCCCCNCSCCCCCCNCN/rB:s1;s2;s3;s4;s5;s5;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s13;s17;s18;s12;s20;s11s21;s9;d23;d7s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H26N4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5138 |
Area: | 569.785 |
Solvation: | -1.73081 |
Coulombic: | -24.4907 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.513 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.87 |
LogP (Chemaxon): | 6.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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