Chemical ID: 5098011

CC(c1ccc(cc1)Br)(C(=O)O)N
Chemical ID:
5098011
Name [?]:
2-amino-2-(4-bromophenyl)-propanoic acid
SMILES [?]:
CC(c1ccc(cc1)Br)(C(=O)O)N
InChi [?]:
InChI=1/C9H10BrNO2/c1-9(11,8(12)13)6-2-4-7(10)5-3-6/h2-5H,11H2,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,4,8,5,7,3,6,10,2,9,13,11,12/E:(2,3)(4,5)(12,13)/rA:13cCCCCCCCCBrCOON/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s2;d10;s10;s2;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H10BrNO2
All Atoms:13
Heavy Atoms:13
Chiral Atoms:1
ZAP Information [?]
Total:7.02985
Area:353.291
Solvation:-1.80243
Coulombic:-41.243
Bond Count [?]
All:13
Single:9
Double:4
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:244.085
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:-0.46
LogP (Chemaxon):-0.4

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