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210288-67-8 | 1H-1,4-Benzodiazepine-2-acetic acid, 2,3,4,5-tetrahydro-7-iodo-4-methyl-3-oxo-, (2S)-
CAS No: 210288-67-8 Catalog No: AG002KNP MDL No:
Product Description
Catalog Number:
AG002KNP
Chemical Name:
1H-1,4-Benzodiazepine-2-acetic acid, 2,3,4,5-tetrahydro-7-iodo-4-methyl-3-oxo-, (2S)-
CAS Number:
210288-67-8
Molecular Formula:
C12H13IN2O3
Molecular Weight:
360.1477
IUPAC Name:
2-[(2S)-7-iodo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
InChI:
InChI=1S/C12H13IN2O3/c1-15-6-7-4-8(13)2-3-9(7)14-10(12(15)18)5-11(16)17/h2-4,10,14H,5-6H2,1H3,(H,16,17)/t10-/m0/s1
InChI Key:
USQCSFAOCPKJQV-JTQLQIEISA-N
SMILES:
OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)I
Properties
Complexity:
350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
359.997g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
360.151g/mol
Monoisotopic Mass:
359.997g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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