3728472
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6.0682
9.5984
9.5984
2.5381
2.5381
4.3363
3.4702
4.3362
6.0682
6.9343
5.2022
6.0682
6.9343
5.2022
7.8282
4.3083
5.2022
7.8282
4.3083
6.9343
8.7343
8.7343
3.4022
3.4022
5.2022
6.9343
6.0682
7.821
4.3154
7.821
4.3154
7.4712
4.6653
7.4712
6.0682
10.1365
9.596
2
-2.178
-0.1538
-2.2021
-0.1538
-2.2021
2.8221
1.322
1.8221
-0.178
-0.678
-0.678
0.822
-1.678
-1.678
-0.1433
-0.1433
1.322
-2.2126
-2.2126
1.322
-0.6571
-1.6988
-0.6571
-1.6988
2.322
2.322
2.822
0.4767
0.4767
-2.8326
-2.8326
1.012
2.632
2.632
3.442
-0.4617
-2.8221
-0.4617
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
763
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C07A3800000000000000000000000000000000000000306081000000000000814000001E00040800000C0C81980030C6801046008902A452430282080020220028880046ECCA0D272286B19B827821E5C01509F987D0F0FD0E21000108000A40004200021000148000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2,6,7-trihydroxy-9-(2-nitrophenyl)xanthen-3-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2,6,7-trihydroxy-9-(2-nitrophenyl)-3-xanthenone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2,6,7-trihydroxy-9-(2-nitrophenyl)xanthen-3-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
9-(2-nitrophenyl)-2,6,7-tris(oxidanyl)xanthen-3-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2,6,7-trihydroxy-9-(2-nitrophenyl)fluorone
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C19H11NO7/c21-13-5-10-17(7-15(13)23)27-18-8-16(24)14(22)6-11(18)19(10)9-3-1-2-4-12(9)20(25)26/h1-8,21-23H
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
ZULBKXYQNMBEJG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
365.053552
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C19H11NO7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
365.29314
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)O)O)O)[N+](=O)[O-]
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)O)O)O)[N+](=O)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
133
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
365.053552
27
0
0
0
0
0
0
0
1
28