benzoate tetrahydrate

C7H13O6- — CID 18510013

IUPACbenzoate tetrahydrate
SMILESO.O.O.O.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.4H2O/c8-7(9)6-4-2-1-3-5-6;;;;/h1-5H,(H,8,9);4*1H2/p-1
InChIKeyAHALDBHNNHQQGN-UHFFFAOYSA-M
MW193.18 g/mol
LogP-3.25
Rot. Bonds1

About benzoate tetrahydrate

benzoate tetrahydrate (PubChem CID 18510013) has the molecular formula C7H13O6- and a molecular weight of 193.18 g/mol. Its IUPAC name is benzoate tetrahydrate.

Molecular Properties

Compound Namebenzoate tetrahydrate
PubChem CID18510013
Molecular FormulaC7H13O6-
Molecular Weight193.18 g/mol
Exact Mass193.07
IUPAC Namebenzoate tetrahydrate
SMILESO.O.O.O.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.4H2O/c8-7(9)6-4-2-1-3-5-6;;;;/h1-5H,(H,8,9);4*1H2/p-1
InChIKeyAHALDBHNNHQQGN-UHFFFAOYSA-M
XLogP-3.25
TPSA166.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 5-3.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze benzoate tetrahydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cerium(3+) tribenzoate
CID 6452877
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421
calcium dibenzoate
CID 90470399
cadmium(2+) benzoate
CID 22051861
platinum(4+) tetrabenzoate
CID 173022810
azanium benzoate
CID 15830
triazanium;tribenzoate
CID 161450646
barium(2+) benzoate
CID 22608800
cadmium benzoate
CID 170839001

Frequently Asked Questions

What is the IUPAC name of benzoate tetrahydrate?
The IUPAC name of benzoate tetrahydrate (CID 18510013) is benzoate tetrahydrate.
What is the SMILES notation for benzoate tetrahydrate?
The canonical SMILES for benzoate tetrahydrate is O.O.O.O.O=C([O-])c1ccccc1.
What is the InChIKey of benzoate tetrahydrate?
The InChIKey is AHALDBHNNHQQGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O2.4H2O/c8-7(9)6-4-2-1-3-5-6;;;;/h1-5H,(H,8,9);4*1H2/p-1.
What are the key properties of benzoate tetrahydrate?
benzoate tetrahydrate has a molecular weight of 193.18 g/mol, XLogP of -3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoate tetrahydrate is sourced from PubChem (CID 18510013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).