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Chemical ID: 5457202
Chemical ID:
5457202
Name [?]:
(4-bromo-3-methyl-phenyl)carbamoylmethyl 4-ureidobenzoate
SMILES [?]:
Cc1cc(ccc1Br)NC(=O)COC(=O)c2ccc(cc2)NC(=O)N
InChi [?]:
InChI=1/C17H16BrN3O4/c1-10-8-13(6-7-14(10)18)20-15(22)9-25-16(23)11-2-4-12(5-3-11)21-17(19)24/h2-8H,9H2,1H3,(H,20,22)(H3,19,21,24)
InChi Info:
AuxInfo=1/1/N:1,17,21,18,20,5,6,3,12,2,16,19,4,7,10,14,23,8,25,9,22,11,15,24,13/E:(2,3)(4,5)/rA:25nCCCCCCCBrNCOCOCOCCCCCCNCON/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16BrN3O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2423 |
Area: | 581.781 |
Solvation: | -4.30219 |
Coulombic: | -78.5892 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 406.231 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 7 |
XLogP: | 2.1 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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