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Chemical ID: 4466846
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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