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Chemical ID: 4592811
Chemical ID:
4592811
Name [?]:
None
SMILES [?]:
CC1(Cc2c(c(nc3c2c4c(s3)c(ncn4)SCC(=O)O)N5CCOCC5)CO1)C
InChi [?]:
InChI=1/C20H22N4O4S2/c1-20(2)7-11-12(8-28-20)17(24-3-5-27-6-4-24)23-18-14(11)15-16(30-18)19(22-10-21-15)29-9-13(25)26/h10H,3-9H2,1-2H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,30,23,27,24,26,3,28,18,15,4,5,19,9,10,11,6,8,13,2,16,14,7,22,20,21,25,29,17,12/E:(1,2)(3,4)(5,6)(25,26)/rA:30nCCCCCCNCCCCSCNCNSCCOONCCOCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8s11;d11;s13;d14;d10s15;s13;s17;s18;d19;s19;s6;s22;s23;s24;s25;s22s26;s5;s2s28;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4O4S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1595 |
Area: | 623.971 |
Solvation: | -5.4398 |
Coulombic: | -64.9341 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 446.545 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.68 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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