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Chemical ID: 6902058
Chemical ID:
6902058
Name [?]:
(4-ethylphenyl)carbamoylmethyl 2-bromobenzoate
SMILES [?]:
CCc1ccc(cc1)NC(=O)COC(=O)c2ccccc2Br
InChi [?]:
InChI=1/C17H16BrNO3/c1-2-12-7-9-13(10-8-12)19-16(20)11-22-17(21)14-5-3-4-6-15(14)18/h3-10H,2,11H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,18,19,17,20,4,8,5,7,12,3,6,16,21,10,14,22,9,11,15,13/E:(7,8)(9,10)/rA:22nCCCCCCCCNCOCOCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16BrNO3 |
All Atoms: | 38 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.98632 |
Area: | 526.292 |
Solvation: | -3.17098 |
Coulombic: | -42.0313 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 362.218 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.4 |
LogP (Chemaxon): | 4.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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