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Chemical ID: 7185667
Chemical ID:
7185667
Name [?]:
2-[2-chloro-4-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-hexahydropyrimidin-5-ylidene]methyl]phenoxy]acetate
SMILES [?]:
Cc1cccc(c1C)N2C(=O)C(=Cc3ccc(c(c3)Cl)OCC(=O)[O-])C(=O)NC2=O
InChi [?]:
InChI=1/C21H17ClN2O6/c1-11-4-3-5-16(12(11)2)24-20(28)14(19(27)23-21(24)29)8-13-6-7-17(15(22)9-13)30-10-18(25)26/h3-9H,10H2,1-2H3,(H,25,26)(H,23,27,29)/p-1
InChi Info:
AuxInfo=1/1/N:1,8,4,3,5,15,16,13,19,22,2,7,14,12,18,6,17,23,26,10,29,20,28,9,24,25,27,11,30,21/E:(25,26)/rA:30nCCCCCCCCNCOCCCCCCCCClOCCOO-CONCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s17;s21;s22;d23;s23;s12;d26;s26;s9s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16ClN2O6- |
All Atoms: | 46 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.6778 |
Area: | 624.848 |
Solvation: | -47.299 |
Coulombic: | -55.8275 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 427.814 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.5 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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