Chemical ID: 5483709

c1cc(cc(c1)NC(=O)COC(=O)c2cccc(c2)Br)C#N
Chemical ID:
5483709
Name [?]:
(3-cyanophenyl)carbamoylmethyl 3-bromobenzoate
SMILES [?]:
c1cc(cc(c1)NC(=O)COC(=O)c2cccc(c2)Br)C#N
InChi [?]:
InChI=1/C16H11BrN2O3/c17-13-5-2-4-12(8-13)16(21)22-10-15(20)19-14-6-1-3-11(7-14)9-18/h1-8H,10H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,16,2,15,17,6,4,19,21,10,3,14,18,5,8,12,20,22,7,9,13,11/rA:22nCCCCCCNCOCOCOCCCCCCBrCN/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s3;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H11BrN2O3
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.94524
Area:535.934
Solvation:-3.45311
Coulombic:-44.6757
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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Descriptor Annotations

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