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4-({3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl}sulfonyl)piperazine-2-carboxylic acid

ChemBase ID: 450192
Molecular Formular: C16H15N3O5S
Molecular Mass: 361.3724
Monoisotopic Mass: 361.0732416
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CC(C(=O)O)NCC1)c1c2c3c([nH]c(=O)c3ccc2)cc1
Canonical SMILES:
OC(=O)C1NCCN(C1)S(=O)(=O)c1ccc2c3c1cccc3c(=O)[nH]2
InChI:
InChI=1S/C16H15N3O5S/c20-15-10-3-1-2-9-13(5-4-11(18-15)14(9)10)25(23,24)19-7-6-17-12(8-19)16(21)22/h1-5,12,17H,6-8H2,(H,18,20)(H,21,22)
InChIKey:
LSGXQTPVBOTNLD-UHFFFAOYSA-N

Cite this record

CBID:450192 http://www.chembase.cn/molecule-450192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl}sulfonyl)piperazine-2-carboxylic acid
IUPAC Traditional name
4-{3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-ylsulfonyl}piperazine-2-carboxylic acid
Synonyms
4-[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]piperazine-2-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 30689910 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 0.93397254  H Acceptors
H Donor LogD (pH = 5.5) -2.175592 
LogD (pH = 7.4) -2.494454  Log P -2.169364 
Molar Refractivity 90.5203 cm3 Polarizability 35.969284 Å3
Polar Surface Area 115.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.44  LOG S -6.25 
Polar Surface Area 115.81 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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