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Chlamydia pneumoniae-IN-1

CAT: 0127-BUP04051-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04051-01Size:5 mg
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CAS Number
518010-44-1
Purity
=95%
Smiles
O=C(NC1=CC=CC(=C1)C2=NC3=CC=C(C=C3N2)C)C=4SC=CC4

Chemical Information

Chlamydia pneumoniae-IN-1
CAS Number518010-44-1
PubChem CID2200577
IUPAC NameN-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]thiophene-2-carboxamide
Molecular FormulaC19H15N3OS
Molecular Weight333.4
XLogP4.4
Topological Polar Surface Area86
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity460
SMILES
CC1=CC2=C(C=C1)N=C(N2)C3=CC(=CC=C3)NC(=O)C4=CC=CS4
InChI
InChI=1S/C19H15N3OS/c1-12-7-8-15-16(10-12)22-18(21-15)13-4-2-5-14(11-13)20-19(23)17-6-3-9-24-17/h2-11H,1H3,(H,20,23)(H,21,22)
InChIKey
BDHYTOROWXHRFW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Chlamydia pneumoniae-IN-1
CAS: 518010-44-1
CID: 2200577
Formula: C19H15N3OS
MW: 333.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight333.4
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass333.09358328
Monoisotopic Mass333.09358328
Topological Polar Surface Area86 Ų
Heavy Atom Count24
Formal Charge0
Complexity460
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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