Chemical ID: 5190935

c1cc(cc(c1)Br)CNCC(=O)O
Chemical ID:
5190935
Name [?]:
2-[(3-bromophenyl)methylamino]acetic acid
SMILES [?]:
c1cc(cc(c1)Br)CNCC(=O)O
InChi [?]:
InChI=1/C9H10BrNO2/c10-8-3-1-2-7(4-8)5-11-6-9(12)13/h1-4,11H,5-6H2,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,4,8,10,3,5,11,7,9,12,13/E:(12,13)/rA:13nCCCCCCBrCNCCOO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;d11;s11;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H10BrNO2
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:6.9644
Area:379.51
Solvation:-2.52336
Coulombic:-35.949
Bond Count [?]
All:13
Single:9
Double:4
Rotors:4
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:244.085
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:1.71
LogP (Chemaxon):-0.55

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