Chemical ID: 6710747

c1cc(cc(c1)Br)C(CC(=O)[O-])[NH3+]
Chemical ID:
6710747
Name [?]:
3-azaniumyl-3-(3-bromophenyl)-propanoate
SMILES [?]:
c1cc(cc(c1)Br)C(CC(=O)[O-])[NH3+]
InChi [?]:
InChI=1/C9H10BrNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,4,9,3,5,8,10,7,13,11,12/E:(12,13)/rA:13cCCCCCCBrCCCOO-N+/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;d10;s10;s8;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H10BrNO2
All Atoms:13
Heavy Atoms:13
Chiral Atoms:1
ZAP Information [?]
Total:-30.9295
Area:363.787
Solvation:-40.0242
Coulombic:0.062189
Bond Count [?]
All:13
Single:9
Double:4
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:244.085
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.1
LogP (Chemaxon):-0.54

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Descriptor Annotations

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