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4579-64-0 molecular structure
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methyl (4R,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaene-4-carboxylate

ChemBase ID: 128153
Molecular Formular: C17H18N2O2
Molecular Mass: 282.33702
Monoisotopic Mass: 282.13682783
SMILES and InChIs

SMILES:
O=C(OC)[C@@H]1C=C2c3cccc4c3c(c[nH]4)C[C@H]2N(C1)C
Canonical SMILES:
COC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3
InChI:
InChI=1S/C17H18N2O2/c1-19-9-11(17(20)21-2)6-13-12-4-3-5-14-16(12)10(8-18-14)7-15(13)19/h3-6,8,11,15,18H,7,9H2,1-2H3/t11-,15-/m1/s1
InChIKey:
RNHDWLRHUJZABX-IAQYHMDHSA-N

Cite this record

CBID:128153 http://www.chembase.cn/molecule-128153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (4R,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaene-4-carboxylate
IUPAC Traditional name
lysergic acid methyl ester
Synonyms
Methyl lysergate
Lysergic acid methyl ester
CAS Number
4579-64-0
PubChem SID
162222467
PubChem CID
11414860
Chemspider ID
9589747
Wikipedia Title
Lysergic_acid_methyl_ester

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.017443  H Acceptors
H Donor LogD (pH = 5.5) 0.013495199 
LogD (pH = 7.4) 1.6780413  Log P 2.0733836 
Molar Refractivity 82.391 cm3 Polarizability 32.70867 Å3
Polar Surface Area 45.33 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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INTERNET

INTERNET

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