Chemical ID: 5787222

c1ccc(c(c1)C(CC(=O)O)N)Br
Chemical ID:
5787222
Name [?]:
3-amino-3-(2-bromophenyl)-propanoic acid
SMILES [?]:
c1ccc(c(c1)C(CC(=O)O)N)Br
InChi [?]:
InChI=1/C9H10BrNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,8,5,4,7,9,13,12,10,11/E:(12,13)/rA:13cCCCCCCCCCOONBr/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s7;s4;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H10BrNO2
All Atoms:13
Heavy Atoms:13
Chiral Atoms:1
ZAP Information [?]
Total:6.63384
Area:355.65
Solvation:-2.25741
Coulombic:-38.7384
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:1.59
LogP (Chemaxon):-0.54

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