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2-{[(1S,3aS,6aS)-octahydropentalen-1-yl]amino}pyridine-3-carboxylic acid

ChemBase ID: 470123
Molecular Formular: C14H18N2O2
Molecular Mass: 246.30492
Monoisotopic Mass: 246.13682783
SMILES and InChIs

SMILES:
c1(c(C(=O)O)cccn1)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
Canonical SMILES:
OC(=O)c1cccnc1N[C@H]1CC[C@H]2[C@@H]1CCC2
InChI:
InChI=1S/C14H18N2O2/c17-14(18)11-5-2-8-15-13(11)16-12-7-6-9-3-1-4-10(9)12/h2,5,8-10,12H,1,3-4,6-7H2,(H,15,16)(H,17,18)/t9-,10-,12-/m0/s1
InChIKey:
APHANKUNOXYYPP-NHCYSSNCSA-N

Cite this record

CBID:470123 http://www.chembase.cn/molecule-470123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(1S,3aS,6aS)-octahydropentalen-1-yl]amino}pyridine-3-carboxylic acid
IUPAC Traditional name
2-[(1S,3aS,6aS)-octahydropentalen-1-ylamino]pyridine-3-carboxylic acid
Synonyms
2-[(1S*,3aS*,6aS*)-octahydropentalen-1-ylamino]nicotinic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33900929 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 2.4939191  H Acceptors
H Donor LogD (pH = 5.5) 1.4432927 
LogD (pH = 7.4) 0.7218727  Log P 1.4612358 
Molar Refractivity 69.8968 cm3 Polarizability 26.18048 Å3
Polar Surface Area 62.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.17  LOG S -4.56 
Polar Surface Area 62.22 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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