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Chemical ID: 4320418
Chemical ID:
4320418
Name [?]:
5-[(3-hydroxy-4-methoxy-phenyl)methylene]-1-phenyl-hexahydropyrimidine-2,4,6-trione
SMILES [?]:
COc1ccc(cc1O)C=C2C(=O)NC(=O)N(C2=O)c3ccccc3
InChi [?]:
InChI=1/C18H14N2O5/c1-25-15-8-7-11(10-14(15)21)9-13-16(22)19-18(24)20(17(13)23)12-5-3-2-4-6-12/h2-10,21H,1H3,(H,19,22,24)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,21,25,5,4,10,7,6,20,11,8,3,12,18,15,14,17,9,13,19,16,2/E:(3,4)(5,6)/rA:25nCOCCCCCCOCCCONCONCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;w10;s11;d12;s12;s14;d15;s15;s11s17;d18;s17;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N2O5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.09677 |
Area: | 516.461 |
Solvation: | -5.81475 |
Coulombic: | -71.0065 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 338.314 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.91 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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