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Chemical ID: 7215226
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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