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ML 23

CAT: 0013-GTR19193492-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19193492-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML 23
CAS Number
108929-03-9
Smiles
COC1=CC2=C (NC=C2CCNC3=CC ([N+] ([O-]) =O) =CC ([N+] ([O-]) =O) =C3) C=C1
Molecular Formula
C17H16N4O5
Molecular Weight
356.34
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

ML 23

melatonin antagonist

CAS Number108929-03-9
PubChem CID176102
IUPAC NameN-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,4-dinitroaniline
Molecular FormulaC17H16N4O5
Molecular Weight356.33
XLogP4.2
Topological Polar Surface Area129
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity508
SMILES
COC1=CC2=C(C=C1)NC=C2CCNC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H16N4O5/c1-26-13-3-5-15-14(9-13)11(10-19-15)6-7-18-16-4-2-12(20(22)23)8-17(16)21(24)25/h2-5,8-10,18-19H,6-7H2,1H3
InChIKey
ODQMCTXUHFTMIE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ML 23
CAS: 108929-03-9
CID: 176102
Formula: C17H16N4O5
MW: 356.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.33
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass356.11206962
Monoisotopic Mass356.11206962
Topological Polar Surface Area129 Ų
Heavy Atom Count26
Formal Charge0
Complexity508
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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