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Chemical ID: 4226307
Chemical ID:
4226307
Name [?]:
None
SMILES [?]:
CC(=O)c1ccc(cc1)NC(=O)CSc2nc3c(c4ccccc4n3C)nn2
InChi [?]:
InChI=1/C20H17N5O2S/c1-12(26)13-7-9-14(10-8-13)21-17(27)11-28-20-22-19-18(23-24-20)15-5-3-4-6-16(15)25(19)2/h3-10H,11H2,1-2H3,(H,21,27)
InChi Info:
AuxInfo=1/1/N:1,26,21,22,20,23,5,9,6,8,13,2,4,7,19,24,11,18,17,15,10,16,27,28,25,3,12,14/E:(7,8)(9,10)/rA:28nCCOCCCCCCNCOCSCNCCCCCCCCNCNN/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;d16;s17;s18;s19;d20;s21;d22;d19s23;s17s24;s25;d18;d15s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17N5O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3744 |
Area: | 613.688 |
Solvation: | -3.96776 |
Coulombic: | -46.1004 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 391.447 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.16 |
LogP (Chemaxon): | 2.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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