Chemical ID: 6577032

CCN(C1CCCCC1)C(=O)COC(=O)c2ccccc2Br
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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