53377446
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3.732
4.5981
5.4641
5.4641
6.3301
3.732
3.732
4.5981
6.3301
6.3301
4.5981
4.5981
2.866
2.866
2
2
5.4641
7.2241
7.2241
8.1301
8.1301
5.4641
6.3301
7.1962
7.1962
5.135
4.386
3.9875
2.866
2.866
5.4641
1.4631
1.4631
7.2169
7.2169
8.6659
8.6659
4.9272
6.3301
7.7331
7.7331
-2.94
0.56
-2.94
-0.94
1.56
-0.94
0.06
-1.44
-2.44
-1.44
1.56
-2.44
-1.44
0.56
-0.94
0.06
2.06
-2.9747
-0.9053
-2.4608
-1.4192
3.06
3.56
2.06
3.06
0.25
2.1426
1.4523
-2.06
1.18
-3.56
-1.25
0.37
-3.5946
-0.2854
-2.7729
-1.1071
3.37
4.18
1.75
3.37
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
506
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BA0000000000000000000000000000000000000003C608100000000000081D000001E00100000000C08C19E043CC092C81000A8033577540082802031022008D8A13874980860F2C09591942008609400C8C8071C88808E00000000000200200000000000040040000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[2-(2-pyridylmethylamino)phenyl]-1H-quinoxalin-2-one
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[2-(2-pyridinylmethylamino)phenyl]-1H-quinoxalin-2-one
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[2-(pyridin-2-ylmethylamino)phenyl]-1H-quinoxalin-2-one
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[2-(pyridin-2-ylmethylamino)phenyl]-1H-quinoxalin-2-one
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[2-(2-pyridylmethylamino)phenyl]-1H-quinoxalin-2-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C20H16N4O/c25-20-19(23-17-10-3-4-11-18(17)24-20)15-8-1-2-9-16(15)22-13-14-7-5-6-12-21-14/h1-12,22H,13H2,(H,24,25)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
QUKFWKFKTLOOTK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
328.132411
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C20H16N4O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
328.36724
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NCC4=CC=CC=N4
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NCC4=CC=CC=N4
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
66.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
328.132411
25
0
0
0
0
0
0
0
1
8