Cl-NQTrp

CAT: 0607-BA8422-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-BA8422-10Size:10 mg

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

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CAS Number

185351-23-9

Form

A solid

Molecular Formula

C21H15ClN2O4

Molecular Weight

394.81

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Cl-NQTrp

CAS Number	185351-23-9
PubChem CID	1427125
IUPAC Name	(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid
Molecular Formula	C21H15ClN2O4
Molecular Weight	394.8
XLogP	4.2
Topological Polar Surface Area	99.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	28
Formal Charge	0
Complexity	707

SMILES

C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O

InChI

InChI=1S/C21H15ClN2O4/c22-17-18(20(26)14-7-2-1-6-13(14)19(17)25)24-16(21(27)28)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16,23-24H,9H2,(H,27,28)/t16-/m0/s1

InChIKey

ZKNQSBBALRSDBQ-INIZCTEOSA-N

Chemical Structure

2D Structure

CAS: 185351-23-9

CID: 1427125

Formula: C21H15ClN2O4

MW: 394.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	394.8
XLogP3	4.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	394.0720347
Monoisotopic Mass	394.0720347
Topological Polar Surface Area	99.3 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	707
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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