Chemical ID: 5773789

c1cc(ccc1CC(C(=O)O)N)Br
Chemical ID:
5773789
Name [?]:
2-amino-3-(4-bromophenyl)-propanoic acid
SMILES [?]:
c1cc(ccc1CC(C(=O)O)N)Br
InChi [?]:
InChI=1/C9H10BrNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,7,6,3,8,9,13,12,10,11/E:(1,2)(3,4)(12,13)/rA:13cCCCCCCCCCOONBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s8;s3;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H10BrNO2
All Atoms:13
Heavy Atoms:13
Chiral Atoms:1
ZAP Information [?]
Total:7.10707
Area:366.586
Solvation:-2.05757
Coulombic:-40.1904
Bond Count [?]
All:13
Single:9
Double:4
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:244.085
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:-0.58
LogP (Chemaxon):-0.35

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