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Chemical ID: 4631856
Chemical ID:
4631856
Name [?]:
None
SMILES [?]:
CCOC(=O)CSc1c2c(c3c4c(c(nc3s2)N5CCOCC5)CCCC4)ncn1
InChi [?]:
InChI=1/C21H24N4O3S2/c1-2-28-15(26)11-29-21-18-17(22-12-23-21)16-13-5-3-4-6-14(13)19(24-20(16)30-18)25-7-9-27-10-8-25/h12H,2-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,26,25,27,24,19,23,20,22,6,29,12,13,4,11,10,9,14,16,8,28,30,15,18,5,21,3,7,17/E:(7,8)(9,10)/rA:30nCCOCOCSCCCCCCCNCSNCCOCCCCCCNCN/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s14;s18;s19;s20;s21;s18s22;s13;s24;s25;s12s26;s10;d28;d8s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N4O3S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0854 |
Area: | 647.81 |
Solvation: | -4.10983 |
Coulombic: | -49.9488 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 444.572 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.25 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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