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Chemical ID: 3966595
Chemical ID:
3966595
Name [?]:
ethyl 9-chloro-6-(2-fluorophenyl)-3-oxo-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraene-4-carboxylate
SMILES [?]:
CCOC(=O)C1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3F)Cl
InChi [?]:
InChI=1/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,20,21,19,22,12,11,14,13,18,15,23,10,16,6,7,4,25,24,9,17,8,5,3/rA:25cCCOCOCCONCCCCCCCNCCCCCCFCl/rB:s1;s2;s3;d4;s4;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;s6d16;s16;s18;d19;s20;d21;d18s22;s23;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14ClFN2O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.39165 |
Area: | 547.073 |
Solvation: | -4.28517 |
Coulombic: | -51.3918 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 360.767 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.44 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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