(1-carboxy-2-phenylethyl)azanium

C9H12NO2+ — CID 5460949

IUPAC(1-carboxy-2-phenylethyl)azanium
SMILES[NH3+]C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1
InChIKeyCOLNVLDHVKWLRT-UHFFFAOYSA-O
MW166.20 g/mol
LogP-0.08
Rot. Bonds3

About (1-carboxy-2-phenylethyl)azanium

(1-carboxy-2-phenylethyl)azanium (PubChem CID 5460949) has the molecular formula C9H12NO2+ and a molecular weight of 166.20 g/mol. Its IUPAC name is (1-carboxy-2-phenylethyl)azanium.

Molecular Properties

Compound Name(1-carboxy-2-phenylethyl)azanium
PubChem CID5460949
Molecular FormulaC9H12NO2+
Molecular Weight166.20 g/mol
Exact Mass166.09
IUPAC Name(1-carboxy-2-phenylethyl)azanium
SMILES[NH3+]C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1
InChIKeyCOLNVLDHVKWLRT-UHFFFAOYSA-O
XLogP-0.08
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1-carboxy-2-phenylethyl)azanium?
The IUPAC name of (1-carboxy-2-phenylethyl)azanium (CID 5460949) is (1-carboxy-2-phenylethyl)azanium.
What is the SMILES notation for (1-carboxy-2-phenylethyl)azanium?
The canonical SMILES for (1-carboxy-2-phenylethyl)azanium is [NH3+]C(Cc1ccccc1)C(=O)O.
What is the InChIKey of (1-carboxy-2-phenylethyl)azanium?
The InChIKey is COLNVLDHVKWLRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1.
What are the key properties of (1-carboxy-2-phenylethyl)azanium?
(1-carboxy-2-phenylethyl)azanium has a molecular weight of 166.20 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-2-phenylethyl)azanium is sourced from PubChem (CID 5460949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).