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5-Carboxy SU 5402

CAT: 0572-TRC-C182460-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C182460-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
258831-77-5
Synonyms
5-Carboxy SU 5402
Hazard Statement
No Data Available
Smiles
Cc1c(CCC(=O)O)c(\C=C\2/C(=O)Nc3ccccc23)[nH]c1C(=O)O
Molecular Formula
C18H16N2O5
Molecular Weight
340.33
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

5-Carboxy SU 5402
CAS Number258831-77-5
PubChem CID69771579
IUPAC Name4-(2-carboxyethyl)-3-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid
Molecular FormulaC18H16N2O5
Molecular Weight340.3
XLogP1.7
Topological Polar Surface Area119
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity602
SMILES
CC1=C(NC(=C1CCC(=O)O)/C=C\2/C3=CC=CC=C3NC2=O)C(=O)O
InChI
InChI=1S/C18H16N2O5/c1-9-10(6-7-15(21)22)14(19-16(9)18(24)25)8-12-11-4-2-3-5-13(11)20-17(12)23/h2-5,8,19H,6-7H2,1H3,(H,20,23)(H,21,22)(H,24,25)/b12-8-
InChIKey
ALNIKEXQACPSPW-WQLSENKSSA-N
Chemical Structure
2D Structure
2D structure of 5-Carboxy SU 5402
CAS: 258831-77-5
CID: 69771579
Formula: C18H16N2O5
MW: 340.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight340.3
XLogP31.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass340.10592162
Monoisotopic Mass340.10592162
Topological Polar Surface Area119 Ų
Heavy Atom Count25
Formal Charge0
Complexity602
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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