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Chemical ID: 4623581
Chemical ID:
4623581
Name [?]:
None
SMILES [?]:
CC(C)c1c2c(c3c4c(c(ncn4)NCCN(C)C)sc3n1)CCCC2
InChi [?]:
InChI=1/C20H27N5S/c1-12(2)16-14-8-6-5-7-13(14)15-17-18(26-20(15)24-16)19(23-11-22-17)21-9-10-25(3)4/h11-12H,5-10H2,1-4H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,18,19,24,25,23,26,15,16,12,2,6,5,7,4,8,9,10,21,14,13,11,22,17,20/E:(1,2)(3,4)/rA:26nCCCCCCCCCCNCNNCCNCCSCNCCCC/rB:s1;s2;s2;s4;d5;s6;s7;s8;d9;s10;d11;d8s12;s10;s14;s15;s16;s17;s17;s9;d7s20;d4s21;s6;s23;s24;s5s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27N5S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6486 |
Area: | 585.484 |
Solvation: | -1.98852 |
Coulombic: | -33.8715 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 369.528 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.11 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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