4659569
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6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
4
-1
6
1
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30
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2
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1
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5
255
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6.8671
2.5369
2.5369
5.135
3.403
4.269
5.135
6.001
6.001
5.135
4.269
4.269
3.403
6.001
5.135
6.8671
3.403
5.135
6.8671
6.001
5.672
4.269
4.5981
7.404
4.5981
7.404
5.381
6.001
6.621
2.5369
2
0.75
0.25
2.25
3.75
3.75
3.25
0.75
-0.75
0.25
1.75
0.25
2.25
0.75
-2.75
-1.25
-1.25
1.75
-2.25
-2.25
-3.75
2.06
-0.37
-0.94
-0.94
-2.56
-2.56
-3.75
-4.37
-3.75
-0.37
1.94
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
372
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C0723800000000000000000000000000000000000000306000000000000000014000001E00040800000C0C81980032C6801042008902A452430082000024220028880107ECCA0B263292959380710166C05909D9879EDCF1CE6000014200005000C00002840000A000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(4-methylphenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
MIQPIUSUKVNLNT-UHFFFAOYSA-N
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
273.063722
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C14H11NO5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
273.24084
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
103
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
273.063722
20
0
0
0
0
0
0
0
1
65