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131967-20-9 | 5H-Pyrrolo[1,2-b][1,2,5]benzotriazepine-11-acetic acid, 10,11-dihydro-10-(4-methoxybenzoyl)-5-methyl-
CAS No: 131967-20-9 Catalog No: AG000ZZB MDL No:
Product Description
Catalog Number:
AG000ZZB
Chemical Name:
5H-Pyrrolo[1,2-b][1,2,5]benzotriazepine-11-acetic acid, 10,11-dihydro-10-(4-methoxybenzoyl)-5-methyl-
CAS Number:
131967-20-9
Molecular Formula:
C22H21N3O4
Molecular Weight:
391.4198
IUPAC Name:
2-[5-(4-methoxybenzoyl)-10-methyl-4H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl]acetic acid
InChI:
InChI=1S/C22H21N3O4/c1-23-17-6-3-4-7-19(17)25(22(28)15-9-11-16(29-2)12-10-15)20(14-21(26)27)18-8-5-13-24(18)23/h3-13,20H,14H2,1-2H3,(H,26,27)
InChI Key:
VEGYGKDKQZDMTG-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C(=O)N1C(CC(=O)O)c2cccn2N(c2c1cccc2)C
NSC Number:
644253
Properties
Complexity:
607
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
391.153g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
391.427g/mol
Monoisotopic Mass:
391.153g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
75A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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