CID447701 - Compound Summary (CID 447701)
  Table of Contents
 Properties Computed from Structure:
| Molecular Weight | 532.0696 [g/mol] | | Molecular Formula | C13H14I2N2O5 | | XLogP3 | 1.1 | | H-Bond Donor | 4 | | H-Bond Acceptor | 5 | | Rotatable Bond Count | 6 | | Tautomer Count | 8 | | Exact Mass | 531.899208 | | MonoIsotopic Mass | 531.899208 | | Topological Polar Surface Area | 116 | | Heavy Atom Count | 22 | | Formal Charge | 0 | | Complexity | 423 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 1 | | Undefined Atom StereoCenter Count | 0 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: 2-[[(2S)-2-acetamido-3-(4-hydroxy-3, 5-diiodophenyl)propanoyl]amino]acetic acid
Canonical SMILES: CC(=O)NC(CC1=CC(=C(C(=C1)I)O)I)C(=O)NCC(=O)O
Isomeric SMILES: CC(=O)N[C@@H](CC1=CC(=C(C(=C1)I)O)I)C(=O)NCC(=O)O
InChI: InChI=1S/C13H14I2N2O5/c1-6(18)17-10(13(22)16-5-11(19)20)4-7-2-8(14)12
(21)9(15)3-7/h2-3,10,21H,4-5H2,1H3,(H,16,22)(H,17,18)(H,19,
20)/t10-/m0/s1
InChIKey: SXRYVFRVDCDPKH-JTQLQIEISA-N
Compound Information:
 Substance Information:
Substances: 4 Links
Category: [for same structure substances]
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| Compound ID | 447701 |
| | Molecular Weight | 532.0696 [g/mol] |
| | Molecular Formula | C13H14I2N2O5 |
| | XLogP3 | 1.1 |
| | H-Bond Donor | 4 |
| | H-Bond Acceptor | 5 |
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