Chemical ID: 7469031

Cc1ccc(cc1Br)C(=O)Oc2cccc(c2)C=O
Chemical ID:
7469031
Name [?]:
(3-formylphenyl) 3-bromo-4-methyl-benzoate
SMILES [?]:
Cc1ccc(cc1Br)C(=O)Oc2cccc(c2)C=O
InChi [?]:
InChI=1/C15H11BrO3/c1-10-5-6-12(8-14(10)16)15(18)19-13-4-2-3-11(7-13)9-17/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,3,4,17,6,18,2,16,5,12,7,9,8,19,10,11/rA:19nCCCCCCCBrCOOCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;d18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H11BrO3
All Atoms:30
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:8.94098
Area:467.577
Solvation:-2.74845
Coulombic:-28.2079
Bond Count [?]
All:20
Single:12
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:319.15
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.24
LogP (Chemaxon):4.21

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