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Chemical ID: 4379254
Chemical ID:
4379254
Name [?]:
5-[[3-(4-methoxyphenyl)sulfonyloxyphenyl]methylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
COc1ccc(cc1)S(=O)(=O)Oc2cccc(c2)C=C3C(=O)NC(=O)NC3=O
InChi [?]:
InChI=1/C18H14N2O7S/c1-26-12-5-7-14(8-6-12)28(24,25)27-13-4-2-3-11(9-13)10-15-16(21)19-18(23)20-17(15)22/h2-10H,1H3,(H2,19,20,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,15,16,14,4,8,5,7,18,19,17,3,13,6,20,21,27,24,23,26,22,28,25,10,11,2,12,9/E:(5,6)(7,8)(16,17)(19,20)(21,22)(24,25)/CRV:28.6/rA:28nCOCCCCCCSOOOCCCCCCCCCONCONCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;d9;s9;s12;s13;d14;s15;d16;d13s17;s17;d19;s20;d21;s21;s23;d24;s24;s20s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N2O7S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.61753 |
Area: | 561.614 |
Solvation: | -5.42281 |
Coulombic: | -66.747 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.379 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 1.57 |
LogP (Chemaxon): | 1.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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