Chemical ID: 4631856

CCOC(=O)CSc1c2c(c3c4c(c(nc3s2)N5CCOCC5)CCCC4)ncn1
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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