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Chemical ID: 5507319
Chemical ID:
5507319
Name [?]:
None
SMILES [?]:
CC(C(=O)Nc1ccc(cc1)C(=O)C)Sc2nc3c(c4ccccc4n3CC=C)nn2
InChi [?]:
InChI=1/C23H21N5O2S/c1-4-13-28-19-8-6-5-7-18(19)20-21(28)25-23(27-26-20)31-15(3)22(30)24-17-11-9-16(10-12-17)14(2)29/h4-12,15H,1,13H2,2-3H3,(H,24,30)
InChi Info:
AuxInfo=1/1/N:29,14,1,28,22,23,21,24,8,10,7,11,27,12,2,9,6,20,25,19,18,3,16,5,17,30,31,26,13,4,15/E:(9,10)(11,12)/rA:31cCCCONCCCCCCCOCSCNCCCCCCCCNCCCNN/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s2;s15;s16;d17;s18;s19;s20;d21;s22;d23;d20s24;s18s25;s26;s27;d28;d19;d16s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N5O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9096 |
Area: | 669.832 |
Solvation: | -3.83621 |
Coulombic: | -48.732 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 431.511 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.07 |
LogP (Chemaxon): | 4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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