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Chemical ID: 7390575
Chemical ID:
7390575
Name [?]:
methyl 2-[2-(4-chlorophenyl)-6,8-dioxo-4-oxa-3,7-diazabicyclo[3.3.0]oct-2-en-7-yl]benzoate
SMILES [?]:
COC(=O)c1ccccc1N2C(=O)C3C(C2=O)ON=C3c4ccc(cc4)Cl
InChi [?]:
InChI=1/C19H13ClN2O5/c1-26-19(25)12-4-2-3-5-13(12)22-17(23)14-15(21-27-16(14)18(22)24)10-6-8-11(20)9-7-10/h2-9,14,16H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,8,6,9,22,26,23,25,21,24,5,10,14,20,15,12,16,3,27,19,11,13,17,4,2,18/E:(6,7)(8,9)/rA:27cCOCOCCCCCCNCOCCCOONCCCCCCCCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s11;d12;s12;s14;s11s15;d16;s15;s18;s14d19;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13ClN2O5 |
All Atoms: | 40 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.17519 |
Area: | 556.263 |
Solvation: | -5.73138 |
Coulombic: | -47.7779 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 384.77 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.97 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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