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889942-75-0 molecular structure
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4-chloro-N-hydroxy-1H-indole-3-carboximidamide

ChemBase ID: 799633
Molecular Formular: C9H8ClN3O
Molecular Mass: 209.63232
Monoisotopic Mass: 209.03558957
SMILES and InChIs

SMILES:
c1c(c2c(cccc2[nH]1)Cl)C(=N)NO
Canonical SMILES:
ONC(=N)c1c[nH]c2c1c(Cl)ccc2
InChI:
InChI=1S/C9H8ClN3O/c10-6-2-1-3-7-8(6)5(4-12-7)9(11)13-14/h1-4,12,14H,(H2,11,13)
InChIKey:
YVNDSEVUIZWTQZ-UHFFFAOYSA-N

Cite this record

CBID:799633 http://www.chembase.cn/molecule-799633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-N-hydroxy-1H-indole-3-carboximidamide
IUPAC Traditional name
4-chloro-N-hydroxy-1H-indole-3-carboximidamide
Synonyms
(E)-4-chloro-N'-hydroxy-1H-indole-3-carboximidamide
CAS Number
889942-75-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14445 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14445 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.318767  H Acceptors
H Donor LogD (pH = 5.5) 0.3063623 
LogD (pH = 7.4) 1.5460644  Log P 1.6581726 
Molar Refractivity 75.8792 cm3 Polarizability 21.721203 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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