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Chemical ID: 4144300
Chemical ID:
4144300
Name [?]:
propyl 3-[2-(2-bromo-4-methyl-phenoxy)acetyl]aminobenzoate
SMILES [?]:
CCCOC(=O)c1cccc(c1)NC(=O)COc2ccc(cc2Br)C
InChi [?]:
InChI=1/C19H20BrNO4/c1-3-9-24-19(23)14-5-4-6-15(11-14)21-18(22)12-25-17-8-7-13(2)10-16(17)20/h4-8,10-11H,3,9,12H2,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,25,2,9,8,10,20,19,3,22,12,16,21,7,11,23,18,14,5,24,13,15,6,4,17/rA:25nCCCOCOCCCCCCNCOCOCCCCCCBrC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s11;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s23;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20BrNO4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0162 |
Area: | 603.84 |
Solvation: | -5.07985 |
Coulombic: | -48.5043 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 406.27 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.63 |
LogP (Chemaxon): | 4.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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