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Chemical ID: 4336219
Chemical ID:
4336219
Name [?]:
1-(3-bromophenyl)-5-[(5-methyl-2-furyl)methylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
Cc1ccc(o1)C=C2C(=O)NC(=O)N(C2=O)c3cccc(c3)Br
InChi [?]:
InChI=1/C16H11BrN2O4/c1-9-5-6-12(23-9)8-13-14(20)18-16(22)19(15(13)21)11-4-2-3-10(17)7-11/h2-8H,1H3,(H,18,20,22)
InChi Info:
AuxInfo=1/1/N:1,19,20,18,3,4,22,7,2,21,17,5,8,9,15,12,23,11,14,10,16,13,6/rA:23nCCCCCOCCCONCONCOCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s5;w7;s8;d9;s9;s11;d12;s12;s8s14;d15;s14;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11BrN2O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.58693 |
Area: | 499.732 |
Solvation: | -3.90636 |
Coulombic: | -52.7414 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 375.174 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.13 |
LogP (Chemaxon): | 2.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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