Chemical ID: 5457512

c1ccc(c(c1)C(=O)OCC(=O)Nc2cccc(c2)C#N)Br
Chemical ID:
5457512
Name [?]:
(3-cyanophenyl)carbamoylmethyl 2-bromobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)OCC(=O)Nc2cccc(c2)C#N)Br
InChi [?]:
InChI=1/C16H11BrN2O3/c17-14-7-2-1-6-13(14)16(21)22-10-15(20)19-12-5-3-4-11(8-12)9-18/h1-8H,10H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,16,17,15,6,3,19,20,10,18,14,5,4,11,7,22,21,13,12,8,9/rA:22nCCCCCCCOOCCONCCCCCCCNBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;t20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H11BrN2O3
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.50408
Area:523.716
Solvation:-3.58882
Coulombic:-44.518
Bond Count [?]
All:23
Single:14
Double:8
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:359.174
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.22
LogP (Chemaxon):3.28

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