4482452
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255
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2.866
5.4641
4.5981
3.732
10.6603
5.4641
8.9282
8.9282
8.9282
4.5981
3.732
4.5981
3.732
5.4641
5.4641
6.3301
4.5981
7.1962
6.3301
8.0622
8.0622
7.1962
2
5.4641
9.7942
9.7942
10.6603
10.6603
9.7942
8.9282
3.1951
6.001
6.001
7.1962
5.7932
4.9272
8.5991
7.1962
2.31
1.4631
1.69
5.1541
6.001
5.7741
11.1972
11.1972
9.7942
8.3913
-4.75
-1.25
-5.75
-1.25
2.75
-0.25
1.75
2.75
4.75
-2.75
-4.25
-4.75
-3.25
-3.25
-4.25
0.25
-1.75
-0.25
1.25
1.25
0.25
1.75
-4.25
-6.25
4.25
3.25
4.75
5.75
6.25
5.75
-2.94
-2.94
-4.56
-0.87
1.56
0.06
-0.06
2.37
-3.7131
-3.94
-4.7869
-6.7869
-6.56
-5.7131
4.44
6.06
6.87
6.06
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
594
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07BB8000000000000000000000000000000000000003C608000000000000001D000001E001C0000000C0CC19E063ECE92581400AA0335F75C0082882037222028D821BEECD80D66F2C4B5BB94312A64D011CAE987DAEC3CCE20008100000040004001020000008000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-(pyridine-2-carbonylazo)anilino] 3,4-dimethoxybenzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3,4-dimethoxybenzoic acid [4-[oxo(2-pyridinyl)methyl]azoanilino] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-(pyridine-2-carbonyldiazenyl)anilino] 3,4-dimethoxybenzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[[4-(pyridin-2-ylcarbonyldiazenyl)phenyl]amino] 3,4-dimethoxybenzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3,4-dimethoxybenzoic acid (4-picolinoylazoanilino) ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H18N4O5/c1-28-18-11-6-14(13-19(18)29-2)21(27)30-25-16-9-7-15(8-10-16)23-24-20(26)17-5-3-4-12-22-17/h3-13,25H,1-2H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
GFRCFSKFOZNZEO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
406.12772
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H18N4O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
406.39142
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=C(C=C(C=C1)C(=O)ONC2=CC=C(C=C2)N=NC(=O)C3=CC=CC=N3)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=C(C=C(C=C1)C(=O)ONC2=CC=C(C=C2)N=NC(=O)C3=CC=CC=N3)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
112
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
406.12772
30
0
0
0
0
0
0
0
1
4