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Chemical ID: 6577032
Chemical ID:
6577032
Name [?]:
(cyclohexyl-ethyl-carbamoyl)methyl 2-bromobenzoate
SMILES [?]:
CCN(C1CCCCC1)C(=O)COC(=O)c2ccccc2Br
InChi [?]:
InChI=1/C17H22BrNO3/c1-2-19(13-8-4-3-5-9-13)16(20)12-22-17(21)14-10-6-7-11-15(14)18/h6-7,10-11,13H,2-5,8-9,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,6,8,18,19,5,9,17,20,12,4,16,21,10,14,22,3,11,15,13/E:(4,5)(8,9)/rA:22nCCNCCCCCCCOCOCOCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s3;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22BrNO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3894 |
Area: | 522.787 |
Solvation: | -2.68024 |
Coulombic: | -38.0421 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 368.266 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.32 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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