Chemical ID: 5365307

c1ccc(c(c1)C(=O)OCC(=O)N(C2CCCCC2)C3CCCCC3)Br
Chemical ID:
5365307
Name [?]:
dicyclohexylcarbamoylmethyl 2-bromobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)OCC(=O)N(C2CCCCC2)C3CCCCC3)Br
InChi [?]:
InChI=1/C21H28BrNO3/c22-19-14-8-7-13-18(19)21(25)26-15-20(24)23(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h7-8,13-14,16-17H,1-6,9-12,15H2
InChi Info:
AuxInfo=1/0/N:17,23,16,18,22,24,1,2,15,19,21,25,6,3,10,14,20,5,4,11,7,26,13,12,8,9/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/rA:26nCCCCCCCOOCCONCCCCCCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s11;s13;s14;s15;s16;s17;s14s18;s13;s20;s21;s22;s23;s20s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H28BrNO3
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.9786
Area:577.123
Solvation:-2.44943
Coulombic:-39.0092
Bond Count [?]
All:28
Single:23
Double:5
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:422.356
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.73
LogP (Chemaxon):4.73

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Descriptor Annotations

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