Chemical ID: 4866085

CC(C(=O)O)Sc1c2c(c3c4c(c(nc3s2)N5CCOCC5)COC(C4)(C)C)ncn1
Chemical ID:
4866085
Name [?]:
None
SMILES [?]:
CC(C(=O)O)Sc1c2c(c3c4c(c(nc3s2)N5CCOCC5)COC(C4)(C)C)ncn1
InChi [?]:
InChI=1/C21H24N4O4S2/c1-11(20(26)27)30-19-16-15(22-10-23-19)14-12-8-21(2,3)29-9-13(12)17(24-18(14)31-16)25-4-6-28-7-5-25/h10-11H,4-9H2,1-3H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,27,28,18,22,19,21,26,23,30,2,11,12,10,9,8,13,15,7,3,25,29,31,14,17,4,5,20,24,6,16/E:(2,3)(4,5)(6,7)(26,27)/rA:31cCCCOOSCCCCCCCNCSNCCOCCCOCCCCNCN/rB:s1;s2;d3;s3;s2;s6;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s13;s17;s18;s19;s20;s17s21;s12;s23;s24;s11s25;s25;s25;s9;d29;d7s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N4O4S2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:10.7243
Area:638.261
Solvation:-5.23218
Coulombic:-65.8539
Bond Count [?]
All:35
Single:28
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:460.572
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.98
LogP (Chemaxon):3.64

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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