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Chemical ID: 4900933
Chemical ID:
4900933
Name [?]:
None
SMILES [?]:
CC1(Cc2c(c(nc3c2c4c(s3)c(ncn4)NCCCCN)N5CCOCC5)CO1)C
InChi [?]:
InChI=1/C22H30N6O2S/c1-22(2)11-14-15(12-30-22)20(28-7-9-29-10-8-28)27-21-16(14)17-18(31-21)19(26-13-25-17)24-6-4-3-5-23/h13H,3-12,23H2,1-2H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,31,20,19,21,18,24,28,25,27,3,29,15,4,5,9,10,11,13,6,8,2,22,17,16,14,7,23,26,30,12/E:(1,2)(7,8)(9,10)/rA:31nCCCCCCNCCCCSCNCNNCCCCNNCCOCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8s11;d11;s13;d14;d10s15;s13;s17;s18;s19;s20;s21;s6;s23;s24;s25;s26;s23s27;s5;s2s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H30N6O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8528 |
Area: | 660.666 |
Solvation: | -4.66389 |
Coulombic: | -63.1947 |
Bond Count [?]
All: | 35 |
Single: | 29 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 442.579 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.05 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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