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Chemical ID: 7280175
Chemical ID:
7280175
Name [?]:
ethyl 3-(2,4-dichlorophenyl)-7-methyl-9-oxa-2,8-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxylate
SMILES [?]:
CCOC(=O)c1cc(nc2c1c(no2)C)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C16H12Cl2N2O3/c1-3-22-16(21)11-7-13(10-5-4-9(17)6-12(10)18)19-15-14(11)8(2)20-23-15/h4-7H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,18,17,20,7,12,19,16,6,21,8,11,10,4,23,22,9,13,5,3,14/rA:23nCCOCOCCCNCCCNOCCCCCCCClCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s11;d12;s10s13;s12;s8;s16;d17;s18;d19;d16s20;s21;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12Cl2N2O3 |
All Atoms: | 35 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2239 |
Area: | 527.882 |
Solvation: | -2.9732 |
Coulombic: | -30.4404 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 351.184 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.35 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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