7562607
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4.5981
4.5981
6.3301
6.3301
4.5981
5.4641
3.732
5.4641
7.1962
7.1962
5.4641
3.732
2.866
3.732
5.4641
3.732
2
2.866
8.0901
8.0901
4.5981
2
8.9962
8.9962
4.5981
6.001
3.1951
2.866
4.269
6.3301
6.001
3.1951
1.4631
2.866
8.0829
8.0829
4.5981
1.4631
9.5319
9.5319
-2.19
0.81
-0.19
-2.19
-0.19
-0.69
-0.69
-1.69
-0.69
-1.69
1.31
1.31
-0.19
-1.69
2.31
2.31
-0.69
-2.19
-0.1553
-2.2247
2.81
-1.69
-0.6692
-1.7108
-0.81
1
1
0.43
-2
-2.81
2.62
2.62
-0.38
-2.81
0.4646
-2.8446
3.43
-2
-0.3571
-2.0229
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1
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
477
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B20000000000000000000000000000000000000003C608100000000000081D000001E00100000000C28C19A043CC093CC1000A8033577540082802031022008D8213874980860FAC0D191942008609400C8C8071888808E00000000000000200000000000000040000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(S)-phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(S)-phenyl(1-pyridin-1-iumyl)methyl]-1H-quinoxalin-2-one
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(S)-phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(S)-phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(S)-phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H15N3O/c24-20-18(21-16-11-5-6-12-17(16)22-20)19(15-9-3-1-4-10-15)23-13-7-2-8-14-23/h1-14,19H/p+1/t19-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
YGPRCVHNUFBKKF-IBGZPJMESA-O
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
314.129337
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H16N3O+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
314.36054
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)C(C2=NC3=CC=CC=C3NC2=O)[N+]4=CC=CC=C4
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)[C@@H](C2=NC3=CC=CC=C3NC2=O)[N+]4=CC=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
45.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
314.129337
24
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