BoNT-IN-1 10mg

CAT: 0628-A20887-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0628-A20887-10Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

694443-03-3

Chemical Information

BoNT-IN-1

CAS Number	694443-03-3
PubChem CID	2944140
IUPAC Name	2-methyl-7-[[(4-methyl-2-pyridinyl)amino]-(2-nitrophenyl)methyl]quinolin-8-ol
Molecular Formula	C23H20N4O3
Molecular Weight	400.4
XLogP	4.9
Topological Polar Surface Area	104
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	30
Formal Charge	0
Complexity	585

SMILES

CC1=CC(=NC=C1)NC(C2=C(C3=C(C=CC(=N3)C)C=C2)O)C4=CC=CC=C4[N+](=O)[O-]

InChI

InChI=1S/C23H20N4O3/c1-14-11-12-24-20(13-14)26-22(17-5-3-4-6-19(17)27(29)30)18-10-9-16-8-7-15(2)25-21(16)23(18)28/h3-13,22,28H,1-2H3,(H,24,26)

InChIKey

VXPGAZJVEWWXED-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 694443-03-3

CID: 2944140

Formula: C23H20N4O3

MW: 400.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	400.4
XLogP3	4.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	400.15354051
Monoisotopic Mass	400.15354051
Topological Polar Surface Area	104 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	585
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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