Compound Summary for: CID 6148988

Molecular Formula: C24H19N5O4S   Molecular Weight: 473.50376   InChIKey: PVJCXOPFBPJLGZ-PTNGSMBKSA-N
Compound Information
CID 6148988
Create Date: 2005-09-15
Deprecated compound

No substance information
Properties and Descriptors
Properties
Molecular Weight 473.50376 [g/mol]
Molecular FormulaC24H19N5O4S
XLogP3-AA4.2
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count4
Exact Mass473.115775
MonoIsotopic Mass473.115775
Topological Polar Surface Area152
Heavy Atom Count34
Formal Charge0
Complexity807
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count5
Feature 3D Anion Count2
Feature 3D Cation Count2
Feature 3D Ring Count5
Effective Rotor Count5.6
Conformer Sampling RMSD0.8
CID Conformer Count19
Descriptors
IUPAC Name(4Z)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
InChIInChI=1S/C24H19N5O4S/c1-28-13-25-27-24(28)34-20-10-9-14(12-19(20)29(32)33)11-15-5-4-7-17-21(23(30)31)16-6-2-3-8-18(16)26-22(15)17/h2-3,6,8-13H,4-5,7H2,1H3,(H,30,31)/b15-11-
InChIKeyPVJCXOPFBPJLGZ-PTNGSMBKSA-N
Canonical SMILESCN1C=NN=C1SC2=C(C=C(C=C2)C=C3CCCC4=C(C5=CC=CC=C5N=C34)C(=O)O)[N+](=O)[O-]
Isomeric SMILESCN1C=NN=C1SC2=C(C=C(C=C2)/C=C\3/CCCC4=C(C5=CC=CC=C5N=C34)C(=O)O)[N+](=O)[O-]