Chemical ID: 4592811

CC1(Cc2c(c(nc3c2c4c(s3)c(ncn4)SCC(=O)O)N5CCOCC5)CO1)C
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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Descriptor Annotations

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