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889942-64-7 molecular structure
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6-chloro-N-hydroxy-1H-indole-3-carboximidamide

ChemBase ID: 799631
Molecular Formular: C9H8ClN3O
Molecular Mass: 209.63232
Monoisotopic Mass: 209.03558957
SMILES and InChIs

SMILES:
c1c(c2ccc(cc2[nH]1)Cl)C(=N)NO
Canonical SMILES:
ONC(=N)c1c[nH]c2c1ccc(c2)Cl
InChI:
InChI=1S/C9H8ClN3O/c10-5-1-2-6-7(9(11)13-14)4-12-8(6)3-5/h1-4,12,14H,(H2,11,13)
InChIKey:
DWLJGJLTENYVAQ-UHFFFAOYSA-N

Cite this record

CBID:799631 http://www.chembase.cn/molecule-799631.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-N-hydroxy-1H-indole-3-carboximidamide
IUPAC Traditional name
6-chloro-N-hydroxy-1H-indole-3-carboximidamide
Synonyms
(E)-6-chloro-N'-hydroxy-1H-indole-3-carboximidamide
CAS Number
889942-64-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14443 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14443 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.248566  H Acceptors
H Donor LogD (pH = 5.5) 0.07217355 
LogD (pH = 7.4) 1.4674027  Log P 1.6581726 
Molar Refractivity 75.8792 cm3 Polarizability 21.710556 Å3
Polar Surface Area 71.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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