68803621
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8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
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26
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27
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1
1
1
1
2
1
2
1
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1
1
2
1
2
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
5
255
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4.269
2.5369
6.001
4.269
4.269
3.403
5.135
4.269
3.403
5.135
5.135
3.403
5.135
3.403
4.269
5.135
5.135
5.672
2.866
5.672
5.672
2.866
5.672
2.866
4.269
2
4.515
5.135
5.755
-2.25
0.75
-2.25
0.75
1.75
0.25
0.25
-1.25
-0.75
-0.75
2.25
2.25
3.25
3.25
3.75
-2.75
-3.75
0.56
-1.06
-1.06
1.94
1.94
3.56
3.56
4.37
0.44
-3.75
-4.37
-3.75
8
8
8
8
8
8
8
8
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8
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
258
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C0703000000000000000000000000000000000000000306000000000000000014000001A00000800000C04809800320E80000600880220D208000208002020000888000608880C272286311A827A20A5C01508B80780E0FC0EA0000008000800004000001000100000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3-hydroxy-4-phenyl-phenyl) acetate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
acetic acid (3-hydroxy-4-phenylphenyl) ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3-hydroxy-4-phenylphenyl) acetate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3-oxidanyl-4-phenyl-phenyl) ethanoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
acetic acid (3-hydroxy-4-phenyl-phenyl) ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C14H12O3/c1-10(15)17-12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-9,16H,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
DABCRVKPKCXQAW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
228.078644
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C14H12O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
228.24328
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)OC1=CC(=C(C=C1)C2=CC=CC=C2)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)OC1=CC(=C(C=C1)C2=CC=CC=C2)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
46.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
228.078644
17
0
0
0
0
0
0
0
1
3