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Chemical ID: 7215402
Chemical ID:
7215402
Name [?]:
None
SMILES [?]:
CCN(CC)C(=O)c1c(c2c3nc(nn3cnc2s1)c4ccn(n4)C)C
InChi [?]:
InChI=1/C17H19N7OS/c1-5-23(6-2)17(25)13-10(3)12-15-19-14(11-7-8-22(4)20-11)21-24(15)9-18-16(12)26-13/h7-9H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,26,25,2,4,21,22,16,9,20,10,8,13,11,18,6,17,12,24,14,23,3,15,7,19/E:(1,2)(5,6)/rA:26nCCNCCCOCCCCNCNNCNCSCCCNNCC/rB:s1;s2;s3;s4;s3;d6;s6;d8;s9;s10;d11;s12;d13;s11s14;s15;d16;d10s17;s8s18;s13;s20;d21;s22;d20s23;s23;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N7OS |
All Atoms: | 45 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.988 |
Area: | 560.475 |
Solvation: | -3.02389 |
Coulombic: | -39.2726 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 369.445 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.2 |
LogP (Chemaxon): | 2.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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