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Inherent Properties, Identifiers and References
ChemSpider ID: 16744271
Empirical Formula: C8H9NO5
Molecular Weight: 199.1608
Nominal Mass: 199 Da
Average Mass: 199.1608 Da
Monoisotopic Mass: 199.048072 Da
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Systematic Name: (2R,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]he​ptane-2-carboxylic acid
SMILES: O=C2N1[C@H](C(O[C@@H]1C2)=CCO)C(=O)O
InChI: InChI=1/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,​2-3H2,(H,12,13)/t6-,7-/m1/s1
InChIKey: HZZVJAQRINQKSD-RNFRBKRXBL
Associated Data Sources and Commercial Suppliers
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Clavulana​te [Wiki]

261-069-2 [EINECS/ELINCS]

58001-44-8 [RN]

(Details...) Predicted Properties
LogP: # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1 ACD/KOC (pH 7.4): 1
#H bond acceptors: 6 #H bond donors: 2
#Freely Rotating Bonds: 3 Polar Surface Area: 65.07 Å2
Index of Refraction: 1.644 Molar Refractivity: 43.56 cm3
Molar Volume: 120.2 cm3 Polarizability: 17.26 10-24cm3
Surface Tension: 82.2 dyne/cm Density: 1.65 g/cm3
Flash Point: 283.9 °C Enthalpy of Vaporization: 94.82 kJ/mol
Boiling Point: 545.8 °C at 760 mmHg Vapour Pressure: 3.45E-14 mmHg at 25°C
(Details...) Feedback
DateSeverityStatusFeedback
6/24/2008 8:54:10 PMNormalNewMerge this record with 4444466