Metabolite PRT062799

Name
PRT062799
Description
Not Available
Structure
Synonyms
Not Available
UNII
JH6MAQ7LWG
CAS number
Not Available
Weight
Average: 263.68
Monoisotopic: 263.0461543
Chemical Formula
C12H10ClN3O2
InChI Key
IJVNOMSUPXQLGU-UHFFFAOYSA-N
InChI
InChI=1S/C12H10ClN3O2/c13-7-1-4-11(15-6-7)16-12(18)9-5-8(17)2-3-10(9)14/h1-6,17H,14H2,(H,15,16,18)
IUPAC Name
2-amino-N-(5-chloropyridin-2-yl)-5-hydroxybenzamide
SMILES
NC1=CC=C(O)C=C1C(=O)NC1=CC=C(Cl)C=N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0910000000-abe42e0d677a55e06226
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfr-0900000000-b5a4bfbb47f58c05add7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0590000000-5a54c52e140aa509316b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-9510000000-34a4af06ecdded9da271
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-5980000000-4939a3f48fd690d94661
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-4900000000-0d5dfbd515c1a6de8aa8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-156.59227
predicted
DeepCCS 1.0 (2019)
[M+H]+158.95027
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.04341
predicted
DeepCCS 1.0 (2019)
ChemSpider
55447035
Predicted Properties
PropertyValueSource
Water Solubility0.515 mg/mLALOGPS
logP2.51ALOGPS
logP2.56Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.7Chemaxon
pKa (Strongest Basic)3.06Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area88.24 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity71.23 m3·mol-1Chemaxon
Polarizability25.82 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon