56074601
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5
-1
8
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18
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31
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32
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2
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5
255
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5.4641
2.866
7.1962
3.732
9.7942
8.9282
5.4641
8.9282
5.4641
4.5981
6.3301
4.5981
5.4641
6.3301
7.1962
8.0622
6.3301
7.1962
3.732
6.3301
6.3301
8.0622
6.3301
7.1962
6.3301
2
6.8671
4.0611
4.9272
6.8671
7.7331
5.7932
5.7932
8.5991
5.7932
7.1962
6.0201
6.8671
6.6401
2.31
1.4631
1.69
-4.25
-1.75
-0.25
-0.25
3.25
1.75
-0.25
2.75
-1.25
-1.75
-1.75
-2.75
-3.25
-2.75
2.75
3.25
0.25
1.75
-1.25
1.25
3.25
4.25
4.25
4.75
-4.75
-1.25
-1.44
-3.06
0.06
-3.06
1.44
1.56
2.94
4.56
4.56
5.37
-5.2869
-5.06
-4.2131
-0.7131
-0.94
-1.7869
8
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
544
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B3800000000000000000000000000000000000000306000000000000000014000001E00140000000C0C81980232CE82D04400890225D25B00820800252200288801066CCA0C263AC4B59B8431A866D411C8E9C7FAC8308E00400100000200000080020000040000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl 5-methoxy-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-methoxy-2-[[(E)-3-(2-nitrophenyl)-1-oxoprop-2-enyl]amino]benzoic acid methyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl 5-methoxy-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl 5-methoxy-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-methoxy-2-[[(E)-3-(2-nitrophenyl)acryloyl]amino]benzoic acid methyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H16N2O6/c1-25-13-8-9-15(14(11-13)18(22)26-2)19-17(21)10-7-12-5-3-4-6-16(12)20(23)24/h3-11H,1-2H3,(H,19,21)/b10-7+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
BLHPLJWCTOXCLN-JXMROGBWSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
356.100836
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H16N2O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
356.32944
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC(=C(C=C1)NC(=O)C=CC2=CC=CC=C2[N+](=O)[O-])C(=O)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC(=C(C=C1)NC(=O)/C=C/C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
110
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
356.100836
26
0
0
0
1
1
0
0
1
5