Chemical ID: 4466846

c1cc(ccc1C(CC(=O)[O-])N)Cl
Chemical ID:
4466846
Name [?]:
3-amino-3-(4-chlorophenyl)-propanoate
SMILES [?]:
c1cc(ccc1C(CC(=O)[O-])N)Cl
InChi [?]:
InChI=1/C9H10ClNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/p-1
InChi Info:
AuxInfo=1/1/N:1,5,2,4,8,6,3,7,9,13,12,10,11/E:(1,2)(3,4)(12,13)/rA:13cCCCCCCCCCOO-NCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s7;s3;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H9ClNO2-
All Atoms:13
Heavy Atoms:13
Chiral Atoms:1
ZAP Information [?]
Total:-35.0606
Area:368.494
Solvation:-44.2729
Coulombic:-11.1157
Bond Count [?]
All:13
Single:9
Double:4
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:198.626
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:0.93
LogP (Chemaxon):-0.82

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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