5315615
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5
255
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6.001
4.269
8.5991
6.8671
5.135
4.269
2.5369
4.269
6.8671
6.001
6.8671
7.7331
6.001
5.135
7.7331
6.001
6.8671
5.135
4.269
5.135
4.269
3.403
5.135
3.403
5.135
4.269
7.0791
7.4776
6.538
8.27
5.4641
5.4641
5.672
3.732
2.866
5.672
5.672
3.732
9.136
6.3301
2
4.8059
0.25
1.25
4.75
5.75
2.75
0.25
-4.75
-5.75
1.75
1.25
2.75
3.25
3.25
1.75
4.25
4.25
4.75
-0.25
-2.75
-1.25
-1.75
-3.25
-3.25
-4.25
-4.25
-4.75
1.1674
1.8577
0.94
2.94
2.94
4.56
-1.56
-1.44
-2.94
-2.94
-4.56
1.56
4.44
6.06
-4.44
-6.06
3
8
8
8
8
8
8
8
8
8
8
8
8
10
11
11
12
13
15
16
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19
22
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9
12
13
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26
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
519
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0783C00000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802300E80000600880220D208020200002020000888014688C809263282311682700124C0110BB98788E8BC8E20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-propanoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]propanoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[3,4-bis(oxidanyl)phenyl]-2-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-propanoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-propionic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
DOUMFZQKYFQNTF-ZZXKWVIFSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
360.084517
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H16O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
360.31484
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
145
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
360.084517
26
1
0
1
1
1
0
0
1
288