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Chemical ID: 7308150
Chemical ID:
7308150
Name [?]:
ethyl 4-[2-[7-(4-fluorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetyl]aminobenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)NC(=O)Cn2cnc3c(c2=O)c(cs3)c4ccc(cc4)F
InChi [?]:
InChI=1/C23H18FN3O4S/c1-2-31-23(30)15-5-9-17(10-6-15)26-19(28)11-27-13-25-21-20(22(27)29)18(12-32-21)14-3-7-16(24)8-4-14/h3-10,12-13H,2,11H2,1H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,2,27,31,7,11,28,30,8,10,15,24,17,26,6,29,9,23,13,20,19,21,4,32,18,12,16,14,22,5,3,25/E:(3,4)(5,6)(7,8)(9,10)/rA:32nCCOCOCCCCCCNCOCNCNCCCOCCSCCCCCCF/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s18;d19;s16s20;d21;s20;d23;s19s24;s23;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18FN3O4S |
All Atoms: | 50 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2178 |
Area: | 663.069 |
Solvation: | -5.35892 |
Coulombic: | -66.0719 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 451.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.31 |
LogP (Chemaxon): | 3.76 |
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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