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Chemical ID: 4368358
Chemical ID:
4368358
Name [?]:
2-[4-[(1-benzo[1,3]dioxol-5-yl-2,4,6-trioxo-hexahydropyrimidin-5-ylidene)methyl]phenoxy]propanoic acid
SMILES [?]:
CC(C(=O)O)Oc1ccc(cc1)C=C2C(=O)NC(=O)N(C2=O)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C21H16N2O8/c1-11(20(26)27)31-14-5-2-12(3-6-14)8-15-18(24)22-21(28)23(19(15)25)13-4-7-16-17(9-13)30-10-29-16/h2-9,11H,10H2,1H3,(H,26,27)(H,22,24,28)
InChi Info:
AuxInfo=1/1/N:1,9,11,24,8,12,25,13,28,30,2,10,23,7,14,26,27,15,21,3,18,17,20,16,22,4,5,19,31,29,6/E:(2,3)(5,6)(26,27)/rA:31cCCCOOOCCCCCCCCCONCONCOCCCCCCOCO/rB:s1;s2;d3;s3;s2;s6;s7;d8;s9;d10;d7s11;s10;w13;s14;d15;s15;s17;d18;s18;s14s20;d21;s20;s23;d24;s25;d26;d23s27;s27;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16N2O8 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.43559 |
Area: | 619.409 |
Solvation: | -7.04964 |
Coulombic: | -97.5896 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 424.36 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 1.98 |
LogP (Chemaxon): | 2.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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