Metabolite 4-carboxynevirapine

Name
4-carboxynevirapine
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
CRF4K4ERBQ
CAS number
Not Available
Weight
Average: 296.2808
Monoisotopic: 296.09094027
Chemical Formula
C15H12N4O3
InChI Key
WDXCMIDQWGYHIN-UHFFFAOYSA-N
InChI
InChI=1S/C15H12N4O3/c20-14-10-2-1-6-16-12(10)19(8-3-4-8)13-11(18-14)9(15(21)22)5-7-17-13/h1-2,5-8H,3-4H2,(H,18,20)(H,21,22)
IUPAC Name
2-cyclopropyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaene-7-carboxylic acid
SMILES
OC(=O)C1=CC=NC2=C1NC(=O)C1=CC=CN=C1N2C1CC1
Reactions
External Links
Human Metabolome Database
HMDB0060759
ChemSpider
8884376
Predicted Properties
PropertyValueSource
Water Solubility0.518 mg/mLALOGPS
logP1.18ALOGPS
logP2.08ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)4.58ChemAxon
pKa (Strongest Basic)3.37ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area95.42 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity79.7 m3·mol-1ChemAxon
Polarizability28.86 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon