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Chemical ID: 5267487
Chemical ID:
5267487
Name [?]:
None
SMILES [?]:
CC1(Cc2c(c(nc3c2c4c(s3)c(ncn4)N5CCNCC5)N6CCCC6)CO1)C
InChi [?]:
InChI=1/C22H28N6OS/c1-22(2)11-14-15(12-29-22)19(27-7-3-4-8-27)26-21-16(14)17-18(30-21)20(25-13-24-17)28-9-5-23-6-10-28/h13,23H,3-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,25,26,19,21,24,27,18,22,3,28,15,4,5,9,10,11,6,13,8,2,20,16,14,7,23,17,29,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:30nCCCCCCNCCCCSCNCNNCCNCCNCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8s11;d11;s13;d14;d10s15;s13;s17;s18;s19;s20;s17s21;s6;s23;s24;s25;s23s26;s5;s2s28;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N6OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6829 |
Area: | 600.092 |
Solvation: | -3.31944 |
Coulombic: | -46.3908 |
Bond Count [?]
All: | 35 |
Single: | 29 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 424.564 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.98 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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