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Chemical ID: 5103249
Chemical ID:
5103249
Name [?]:
2-amino-3-(3-iodophenyl)-propanoic acid
SMILES [?]:
c1cc(cc(c1)I)CC(C(=O)O)N
InChi [?]:
InChI=1/C9H10INO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,4,8,3,5,9,10,7,13,11,12/E:(12,13)/rA:13cCCCCCCICCCOON/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;d10;s10;s9;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10INO2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.55779 |
Area: | 383.667 |
Solvation: | -2.03387 |
Coulombic: | -40.136 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 291.086 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | -0.31 |
LogP (Chemaxon): | -0.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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