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LDH-IN-1 5mg

CAT: 0628-A19496-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A19496-5Size:5 mg
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CAS Number
1964515-43-2

Chemical Information

Ldh-IN-1
CAS Number1964515-43-2
PubChem CID131955127
IUPAC Name2-[5-(cyclopropylmethyl)-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
Molecular FormulaC30H26N4O4S2
Molecular Weight570.7
XLogP6.3
Topological Polar Surface Area165
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count40
Formal Charge0
Complexity975
SMILES
C1CC1CC2=C(C(=NN2C3=NC(=CS3)C(=O)O)C4=CC=CC(=C4)C5=CC=CC=C5)CC6=CC=C(C=C6)S(=O)(=O)N
InChI
InChI=1S/C30H26N4O4S2/c31-40(37,38)24-13-11-19(12-14-24)15-25-27(16-20-9-10-20)34(30-32-26(18-39-30)29(35)36)33-28(25)23-8-4-7-22(17-23)21-5-2-1-3-6-21/h1-8,11-14,17-18,20H,9-10,15-16H2,(H,35,36)(H2,31,37,38)
InChIKey
ALJORCZKMBZYCR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ldh-IN-1
CAS: 1964515-43-2
CID: 131955127
Formula: C30H26N4O4S2
MW: 570.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight570.7
XLogP36.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass570.13954767
Monoisotopic Mass570.13954767
Topological Polar Surface Area165 Ų
Heavy Atom Count40
Formal Charge0
Complexity975
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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