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Chemical ID: 4609515
Chemical ID:
4609515
Name [?]:
None
SMILES [?]:
CC1(Cc2c(c(nc3c2c4c(s3)c(ncn4)NCCN(C)C)N5CCOCC5)CO1)C
InChi [?]:
InChI=1/C22H30N6O2S/c1-22(2)11-14-15(12-30-22)20(28-7-9-29-10-8-28)26-21-16(14)17-18(31-21)19(25-13-24-17)23-5-6-27(3)4/h13H,5-12H2,1-4H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,31,21,22,18,19,24,28,25,27,3,29,15,4,5,9,10,11,13,6,8,2,17,16,14,7,20,23,26,30,12/E:(1,2)(3,4)(7,8)(9,10)/rA:31nCCCCCCNCCCCSCNCNNCCNCCNCCOCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8s11;d11;s13;d14;d10s15;s13;s17;s18;s19;s20;s20;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: | 11.5979 |
Area: | 652.577 |
Solvation: | -4.71649 |
Coulombic: | -55.8188 |
Bond Count [?]
All: | 35 |
Single: | 29 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 442.579 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.96 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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