Chemical ID: 7215226

CCOC(=O)c1c(c2c3nc(nn3cnc2s1)c4ccc(o4)Cn5c(cc(n5)C)C)C
Chemical ID:
7215226
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(c2c3nc(nn3cnc2s1)c4ccc(o4)Cn5c(cc(n5)C)C)C
InChi [?]:
InChI=1/C21H20N6O3S/c1-5-29-21(28)17-13(4)16-19-23-18(25-27(19)10-22-20(16)31-17)15-7-6-14(30-15)9-26-12(3)8-11(2)24-26/h6-8,10H,5,9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,30,31,2,20,19,26,23,14,27,25,7,21,18,8,6,11,9,16,4,15,10,28,12,24,13,5,3,22,17/rA:31nCCOCOCCCCNCNNCNCSCCCCOCNCCCNCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s9s12;s13;d14;d8s15;s6s16;s11;d18;s19;d20;s18s21;s21;s23;s24;d25;s26;s24d27;s27;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20N6O3S
All Atoms:51
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.9996
Area:669.466
Solvation:-4.73707
Coulombic:-47.6818
Bond Count [?]
All:35
Single:25
Double:10
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:436.488
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.04
LogP (Chemaxon):2.68

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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