CID 178096014

C13H13AlFN3O4+ — CID 178096014

IUPAC—
SMILESCOc1c(F)c([Al+])c(C(N)=O)c2c(CC(N)C(=O)O)c[nH]c12
InChIInChI=1S/C13H13FN3O4.Al/c1-21-11-7(14)3-6(12(16)18)9-5(4-17-10(9)11)2-8(15)13(19)20;/h4,8,17H,2,15H2,1H3,(H2,16,18)(H,19,20);/q;+1
InChIKeyPHFDOAGSOSWWPJ-UHFFFAOYSA-N
MW321.24 g/mol
LogP-0.84
Rot. Bonds5

About CID 178096014

CID 178096014 (PubChem CID 178096014) has the molecular formula C13H13AlFN3O4+ and a molecular weight of 321.24 g/mol.

Molecular Properties

Compound NameCID 178096014
PubChem CID178096014
Molecular FormulaC13H13AlFN3O4+
Molecular Weight321.24 g/mol
Exact Mass321.07
IUPAC Name—
SMILESCOc1c(F)c([Al+])c(C(N)=O)c2c(CC(N)C(=O)O)c[nH]c12
InChIInChI=1S/C13H13FN3O4.Al/c1-21-11-7(14)3-6(12(16)18)9-5(4-17-10(9)11)2-8(15)13(19)20;/h4,8,17H,2,15H2,1H3,(H2,16,18)(H,19,20);/q;+1
InChIKeyPHFDOAGSOSWWPJ-UHFFFAOYSA-N
XLogP-0.84
TPSA131.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 178095903
CID 178095727
CID 178095727
2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid
CID 82383509
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
2-amino-3-(5-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 178095684
2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117494624
2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398
2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid
CID 178095812
2-amino-3-(5,7-difluoro-1H-indol-3-yl)propanoic acid
CID 15677225
(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473904
2-amino-3-(5,7-difluoro-1H-indol-3-yl)propanoic acid;hydrochloride
CID 142411299

Frequently Asked Questions

What is the IUPAC name of CID 178096014?
The IUPAC name of CID 178096014 (CID 178096014) is not available.
What is the SMILES notation for CID 178096014?
The canonical SMILES for CID 178096014 is COc1c(F)c([Al+])c(C(N)=O)c2c(CC(N)C(=O)O)c[nH]c12.
What is the InChIKey of CID 178096014?
The InChIKey is PHFDOAGSOSWWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN3O4.Al/c1-21-11-7(14)3-6(12(16)18)9-5(4-17-10(9)11)2-8(15)13(19)20;/h4,8,17H,2,15H2,1H3,(H2,16,18)(H,19,20);/q;+1.
What are the key properties of CID 178096014?
CID 178096014 has a molecular weight of 321.24 g/mol, XLogP of -0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178096014 is sourced from PubChem (CID 178096014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).