Chemical ID: 6869527

c1ccc(cc1)NC(=O)COC(=O)c2ccccc2Br
Chemical ID:
6869527
Name [?]:
phenylcarbamoylmethyl 2-bromobenzoate
SMILES [?]:
c1ccc(cc1)NC(=O)COC(=O)c2ccccc2Br
InChi [?]:
InChI=1/C15H12BrNO3/c16-13-9-5-4-8-12(13)15(19)20-10-14(18)17-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,16,17,3,5,15,18,10,4,14,19,8,12,20,7,9,13,11/E:(2,3)(6,7)/rA:20nCCCCCCNCOCOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H12BrNO3
All Atoms:32
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:8.83096
Area:481.392
Solvation:-3.20383
Coulombic:-41.9254
Bond Count [?]
All:21
Single:13
Double:8
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:334.165
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.49
LogP (Chemaxon):3.47

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue