Chemical ID: 5708435

c1cc(cc(c1)Br)C(=O)C=Cc2ccc(cc2)OCC(=O)O
Chemical ID:
5708435
Name [?]:
2-[4-[3-(3-bromophenyl)-3-oxo-prop-1-enyl]phenoxy]acetic acid
SMILES [?]:
c1cc(cc(c1)Br)C(=O)C=Cc2ccc(cc2)OCC(=O)O
InChi [?]:
InChI=1/C17H13BrO4/c18-14-3-1-2-13(10-14)16(19)9-6-12-4-7-15(8-5-12)22-11-17(20)21/h1-10H,11H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,17,11,14,16,10,4,19,12,3,5,15,8,20,7,9,21,22,18/E:(4,5)(7,8)(20,21)/rA:22nCCCCCCBrCOCCCCCCCCOCCOO/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13BrO4
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:8.19318
Area:518.245
Solvation:-4.76295
Coulombic:-43.968
Bond Count [?]
All:23
Single:14
Double:9
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:361.187
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.94
LogP (Chemaxon):4.09

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