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Chemical ID: 7308154
Chemical ID:
7308154
Name [?]:
N-[4-[2-[7-(4-fluorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetyl]aminophenyl]acetamide
SMILES [?]:
CC(=O)Nc1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(cc4)F
InChi [?]:
InChI=1/C22H17FN4O3S/c1-13(28)25-16-6-8-17(9-7-16)26-19(29)10-27-12-24-21-20(22(27)30)18(11-31-21)14-2-4-15(23)5-3-14/h2-9,11-12H,10H2,1H3,(H,25,28)(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,26,30,27,29,6,10,7,9,14,23,16,2,25,28,5,8,22,12,19,18,20,31,17,4,11,15,3,13,21,24/E:(2,3)(4,5)(6,7)(8,9)/rA:31nCCONCCCCCCNCOCNCNCCCOCCSCCCCCCF/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s17;d18;s15s19;d20;s19;d22;s18s23;s22;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17FN4O3S |
All Atoms: | 48 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0082 |
Area: | 637.825 |
Solvation: | -5.93742 |
Coulombic: | -64.3689 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 436.46 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.78 |
LogP (Chemaxon): | 3.19 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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