CID 6477093 - PubChem

Compound Summary (CID 6477093)

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Compound Information

Properties and Descriptors

Old Version Substance Information

2D Structure
3D Conformer

Compound Information

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CID 6477093

Create Date: 2006-04-30

Suppressed Compound

Properties and Descriptors

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Properties
Molecular Weight		441.27468 [g/mol]
Molecular Formula		C₂₁H₁₇BrN₂O₄
XLogP3-AA		4.7
H-Bond Donor		2
H-Bond Acceptor		5
Rotatable Bond Count		7

Exact Mass		440.037169
MonoIsotopic Mass		440.037169
Topological Polar Surface Area		99.4
Heavy Atom Count		28
Formal Charge		0
Complexity		678
Isotope Atom Count		0
Defined Atom Stereocenter Count		0
Undefined Atom Stereocenter Count		0
Defined Bond Stereocenter Count		2
Undefined Bond Stereocenter Count		0
Covalently-Bonded Unit Count		1

Feature 3D Acceptor Count		4
Feature 3D Donor Count		2
Feature 3D Hydrophobe Count		1
Feature 3D Ring Count		2
Effective Rotor Count		8
Conformer Sampling RMSD		1
CID Conformer Count		42

Descriptors
IUPAC Name
Canonical SMILES
Isomeric SMILES

Old Version Substance Information

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SID 231657, Version: 3, Same
SID 231657, Version: 4, Same
SID 51996038, Version: 1, Same