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25990-48-1 | 1H-1,3,5,7-Tetraazacyclopent[cd]indene-4-carboxylic acid, 6-amino-2,2a,3,4,4a,5,7a,7b-octahydro-, (2aR,4S,4aR,7aS,7bR)- (8CI,9CI)
CAS No: 25990-48-1 Catalog No: AG002RB9 MDL No:
Product Description
Catalog Number:
AG002RB9
Chemical Name:
1H-1,3,5,7-Tetraazacyclopent[cd]indene-4-carboxylic acid, 6-amino-2,2a,3,4,4a,5,7a,7b-octahydro-, (2aR,4S,4aR,7aS,7bR)- (8CI,9CI)
CAS Number:
25990-48-1
Molecular Formula:
C8H13N5O2
Molecular Weight:
211.2211
IUPAC Name:
(1S,4R,6S,7R,11R)-9-amino-2,5,8,10-tetrazatricyclo[5.3.1.04,11]undec-9-ene-6-carboxylic acid
InChI:
InChI=1S/C8H13N5O2/c9-8-12-4-3-2(1-10-6(3)13-8)11-5(4)7(14)15/h2-6,10-11H,1H2,(H,14,15)(H3,9,12,13)/t2-,3+,4+,5-,6-/m0/s1
InChI Key:
SLSABCKWIVACIQ-KGJVWPDLSA-N
SMILES:
OC(=O)[C@H]1N[C@@H]2[C@@H]3[C@H]1NC(=N[C@@H]3NC2)N
Properties
Complexity:
344
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
211.107g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
211.225g/mol
Monoisotopic Mass:
211.107g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.8
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