Kinesore

CAT: 0607-C8498-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-C8498-10Size:10 mg

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CAS Number

363571-83-9

Molecular Formula

C20H16Br2N4O4

Molecular Weight

536.17

Storage Conditions

Store at -20°C

Physical Properties

A solid

Chemical Information

3,5-dibromo-N'-((E)-(2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl)methylidene)-4-hydroxybenzohydrazide

3,5-Dibromo-N'-((2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl)methylene)-4-hydroxybenzohydrazide is kinesin-1 modulator.

CAS Number	363571-83-9
PubChem CID	5349470
IUPAC Name	3,5-dibromo-N-[(E)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-hydroxybenzamide
Molecular Formula	C20H16Br2N4O4
Molecular Weight	536.2
XLogP	4.9
Topological Polar Surface Area	112
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	30
Formal Charge	0
Complexity	649

SMILES

CC1=CC(=C(N1C2=CC(=CC=C2)[N+](=O)[O-])C)/C=N/NC(=O)C3=CC(=C(C(=C3)Br)O)Br

InChI

InChI=1S/C20H16Br2N4O4/c1-11-6-14(12(2)25(11)15-4-3-5-16(9-15)26(29)30)10-23-24-20(28)13-7-17(21)19(27)18(22)8-13/h3-10,27H,1-2H3,(H,24,28)/b23-10+

InChIKey

DUGCMEGLYHBMAR-AUEPDCJTSA-N

Chemical Structure

2D Structure

CAS: 363571-83-9

CID: 5349470

Formula: C20H16Br2N4O4

MW: 536.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	536.2
XLogP3	4.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	535.95178
Monoisotopic Mass	533.95383
Topological Polar Surface Area	112 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	649
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes