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Chemical ID: 7216920
Chemical ID:
7216920
Name [?]:
5-[(3-chloro-5-ethoxy-4-phenylsulfonyloxy-phenyl)methylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
CCOc1cc(cc(c1OS(=O)(=O)c2ccccc2)Cl)C=C3C(=O)NC(=O)NC3=O
InChi [?]:
InChI=1/C19H15ClN2O7S/c1-2-28-15-10-11(8-13-17(23)21-19(25)22-18(13)24)9-14(20)16(15)29-30(26,27)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,21,22,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,15,19,21,7,5,6,14,22,8,4,9,23,29,26,20,25,28,24,30,27,12,13,3,10,11/E:(4,5)(6,7)(17,18)(21,22)(23,24)(26,27)/CRV:30.6/rA:30nCCOCCCCCCOSOOCCCCCCClCCCONCONCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;d11;s11;s14;d15;s16;d17;d14s18;s8;s6;d21;s22;d23;s23;s25;d26;s26;s22s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15ClN2O7S |
All Atoms: | 45 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.8849 |
Area: | 573.483 |
Solvation: | -5.45217 |
Coulombic: | -67.9006 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 450.85 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 2.35 |
LogP (Chemaxon): | 2.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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