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Chemical ID: 7221969
Chemical ID:
7221969
Name [?]:
5-[2-(4-methoxyphenyl)ethylidene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
COc1ccc(cc1)CC=C2C(=O)NC(=O)NC2=O
InChi [?]:
InChI=1/C13H12N2O4/c1-19-9-5-2-8(3-6-9)4-7-10-11(16)14-13(18)15-12(10)17/h2-3,5-7H,4H2,1H3,(H2,14,15,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,5,7,9,4,8,10,6,3,11,12,18,15,14,17,13,19,16,2/E:(2,3)(5,6)(11,12)(14,15)(16,17)/rA:19nCOCCCCCCCCCCONCONCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s12;s14;d15;s15;s11s17;d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N2O4 |
All Atoms: | 31 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.00973 |
Area: | 442.858 |
Solvation: | -4.06172 |
Coulombic: | -59.1877 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 260.245 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.96 |
LogP (Chemaxon): | 0.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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