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58239-89-7 molecular structure
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(1S,9R,13S)-10-(cyclopropylmethyl)-13-methoxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol

ChemBase ID: 128460
Molecular Formular: C18H25NO2
Molecular Mass: 287.3966
Monoisotopic Mass: 287.18852905
SMILES and InChIs

SMILES:
Oc1ccc2C[C@H]3N(CC[C@@](C)(c2c1)[C@@H]3OC)CC1CC1
Canonical SMILES:
CO[C@@H]1[C@H]2Cc3c([C@]1(C)CCN2CC1CC1)cc(cc3)O
InChI:
InChI=1S/C18H25NO2/c1-18-7-8-19(11-12-3-4-12)16(17(18)21-2)9-13-5-6-14(20)10-15(13)18/h5-6,10,12,16-17,20H,3-4,7-9,11H2,1-2H3/t16-,17-,18+/m1/s1
InChIKey:
IOZWXJXXVLARQC-KURKYZTESA-N

Cite this record

CBID:128460 http://www.chembase.cn/molecule-128460.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,9R,13S)-10-(cyclopropylmethyl)-13-methoxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol
IUPAC Traditional name
(1S,9R,13S)-10-(cyclopropylmethyl)-13-methoxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol
Synonyms
Moxazocine
CAS Number
58239-89-7
PubChem SID
162222767
PubChem CID
20055504
Chemspider ID
16737008
Wikipedia Title
Moxazocine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.4707675  H Acceptors
H Donor LogD (pH = 5.5) 0.4003694 
LogD (pH = 7.4) 1.9716746  Log P 2.292388 
Molar Refractivity 84.1102 cm3 Polarizability 32.90506 Å3
Polar Surface Area 32.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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