5328760
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2.5369
8.5991
4.269
3.403
8.5991
6.8671
4.269
6.001
4.269
5.135
5.135
3.403
6.8671
5.135
6.001
3.403
7.7331
4.269
5.135
7.7331
6.8671
6.001
4.5981
2.866
6.8671
5.672
5.4641
5.672
6.8671
2
9.136
4.8059
8.5991
-2.905
1.595
-3.905
0.595
3.595
-0.405
-0.905
2.095
0.095
1.595
0.595
-1.405
1.595
-1.405
3.095
-2.405
2.095
-2.905
-2.405
3.095
3.595
0.095
1.905
-1.095
0.975
-1.095
3.405
-2.715
4.215
-2.595
1.905
-4.215
4.215
8
8
8
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8
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8
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
494
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
4
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
00000371C07A3800000000000000000000000000000000000000306000000000000000014000001E00000800000C048198003006800002009806A05200002200002420000888010688C809A63282151280710124C01109998F8ACCB0CE20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)-oxomethyl]-2-propenenitrile
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-3-[3,4-bis(oxidanyl)phenyl]-2-[3,4-bis(oxidanyl)phenyl]carbonyl-prop-2-enenitrile
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-3-(3,4-dihydroxyphenyl)-2-protocatechuoyl-acrylonitrile
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C16H11NO5/c17-8-11(5-9-1-3-12(18)14(20)6-9)16(22)10-2-4-13(19)15(21)7-10/h1-7,18-21H/b11-5+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
CANOJKGQDCJDOX-VZUCSPMQSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
297.063722
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C16H11NO5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
297.26224
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=C(C=C1C=C(C#N)C(=O)C2=CC(=C(C=C2)O)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=C(C=C1/C=C(\C#N)/C(=O)C2=CC(=C(C=C2)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
122
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
297.063722
22
0
0
0
1
1
0
0
1
264