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Chemical ID: 4199140
Chemical ID:
4199140
Name [?]:
None
SMILES [?]:
CC(=O)c1cccc(c1)NC(=O)CSc2nc3c(c4ccccc4n3CC=C)nn2
InChi [?]:
InChI=1/C22H19N5O2S/c1-3-11-27-18-10-5-4-9-17(18)20-21(27)24-22(26-25-20)30-13-19(29)23-16-8-6-7-15(12-16)14(2)28/h3-10,12H,1,11,13H2,2H3,(H,23,29)
InChi Info:
AuxInfo=1/1/N:28,1,27,21,22,6,5,7,20,23,26,9,13,2,4,8,19,24,11,18,17,15,10,16,29,30,25,3,12,14/rA:30nCCOCCCCCCNCOCSCNCCCCCCCCNCCCNN/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;s13;s14;s15;d16;s17;s18;s19;d20;s21;d22;d19s23;s17s24;s25;s26;d27;d18;d15s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N5O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9584 |
Area: | 654.23 |
Solvation: | -4.39732 |
Coulombic: | -47.5371 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 417.485 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.77 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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