70679364
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7.7331
6.8671
2.5369
3.403
6.001
4.269
5.135
5.135
9.4651
10.3312
9.4651
10.3312
8.5991
11.1972
8.5991
11.1972
7.7331
12.0632
6.8671
6.8671
6.001
6.001
5.135
5.135
6.001
5.135
4.269
6.001
4.269
5.135
6.001
3.403
9.2531
8.8546
10.5432
10.9417
9.6772
10.0757
10.1191
9.7206
8.3871
7.9885
11.4092
11.8078
8.8112
9.2097
10.9851
10.5866
7.521
7.1225
12.3732
12.6002
11.7532
7.404
6.001
4.5981
4.5981
4.5981
6.538
3.732
6.538
2
0.25
-3.25
-4.75
-3.25
-7.75
-7.75
-3.25
-7.25
4.25
4.75
3.25
5.75
2.75
6.25
1.75
7.25
1.25
7.75
-0.25
-1.25
0.25
-1.75
-0.25
-1.25
-2.75
-4.25
-4.75
-4.75
-5.75
-6.25
-5.75
-4.25
4.8326
4.1423
4.1674
4.8577
2.6674
3.3577
6.3326
5.6423
3.3326
2.6423
5.6674
6.3577
1.1674
1.8577
7.8326
7.1423
1.8326
1.1423
7.2131
8.06
8.2869
-1.56
0.87
0.06
-1.56
-2.94
-4.44
-6.06
-6.06
-4.44
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
594
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3800000000000000000000000000000000000000306000000000000000014000001E00140800000C0CA1980232CE82D04600890225D25B00820800252200288801066CCA0C263AC4B59B8679A8E6D411C8F9C7BEC8B08E00008140000200000001028000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(3-decoxybenzoyl)amino]-5-nitro-benzoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[(3-decoxyphenyl)-oxomethyl]amino]-5-nitrobenzoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(3-decoxybenzoyl)amino]-5-nitrobenzoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(3-decoxyphenyl)carbonylamino]-5-nitro-benzoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[(3-decoxybenzoyl)amino]-5-nitro-benzoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C24H30N2O6/c1-2-3-4-5-6-7-8-9-15-32-20-12-10-11-18(16-20)23(27)25-22-14-13-19(26(30)31)17-21(22)24(28)29/h10-14,16-17H,2-9,15H2,1H3,(H,25,27)(H,28,29)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
PZXIQAYPKSOMHD-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
442.210387
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C24H30N2O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
442.5048
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCOC1=CC=CC(=C1)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCOC1=CC=CC(=C1)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
121
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
442.210387
32
0
0
0
0
0
0
0
1
5