4489724
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5
-1
7
-1
12
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13
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2
2
1
1
2
1
2
1
2
1
1
1
1
1
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2
1
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1
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1
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2
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1
1
11
-1
10
29
25
52
3
1
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5
255
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6.3301
2
9.7942
10.6603
2
3.732
13.2583
11.5263
3.732
5.4641
6.3301
2.866
12.3923
4.5981
3.732
4.5981
5.4641
2.866
2.866
2
3.732
2
3.732
2.866
7.1962
8.9282
8.0622
11.5263
6.3301
7.1962
8.9282
8.0622
11.5263
12.3923
10.6603
12.3923
13.2583
13.2583
4.8101
5.2087
3.52
3.1215
4.386
3.9875
4.269
1.4631
4.269
4.9272
1.4631
4.269
8.0622
5.7932
6.6592
9.4651
8.0622
10.9893
12.3923
13.7953
13.7953
1.25
-1.25
4.25
5.75
-6.25
-6.25
1.25
1.25
-1.25
2.75
3.25
-5.75
1.75
0.25
-0.25
1.25
1.75
-1.75
-2.75
-3.25
-3.25
-4.25
-4.25
-4.75
4.75
4.75
4.25
4.25
4.25
5.75
5.75
6.25
3.25
2.75
4.75
4.75
3.25
4.25
-0.3326
0.3577
0.3326
-0.3577
1.8326
1.1423
-1.56
-2.94
-2.94
3.06
-4.56
-4.56
3.63
4.56
6.06
6.06
6.87
2.94
5.37
2.94
4.56
1
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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
878
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07BBC000000000000000000000000000000000000003060C0000000000000015000001E001C0000000C0CC1980430CE82F24400A90235F35B009208002422003A88812E6CDA0C26B284B59B863B28E4DE1188E987BCC9309E08000140000000001000028000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[3-[[4-[(4-nitrobenzoyl)amino]butanoylhydrazono]methyl]phenyl] 3-nitrobenzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-nitrobenzoic acid [3-[[[4-[[(4-nitrophenyl)-oxomethyl]amino]-1-oxobutyl]hydrazinylidene]methyl]phenyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[3-[[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3-nitrobenzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[3-[[4-[(4-nitrophenyl)carbonylamino]butanoylhydrazinylidene]methyl]phenyl] 3-nitrobenzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-nitrobenzoic acid [3-[[4-[(4-nitrobenzoyl)amino]butanoylhydrazono]methyl]phenyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C25H21N5O8/c31-23(8-3-13-26-24(32)18-9-11-20(12-10-18)29(34)35)28-27-16-17-4-1-7-22(14-17)38-25(33)19-5-2-6-21(15-19)30(36)37/h1-2,4-7,9-12,14-16H,3,8,13H2,(H,26,32)(H,28,31)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
IJKYGXSAFPGVRS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
519.139013
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C25H21N5O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
519.46294
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=CC(=C1)OC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C=NNC(=O)CCCNC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=CC(=C1)OC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C=NNC(=O)CCCNC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
189
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
519.139013
38
0
0
0
1
0
1
0
1
4