4498838
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255
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2
7.1962
8.0622
9.7942
6.3301
5.4641
8.9282
4.5981
2.866
4.5981
6.3301
6.3301
4.5981
8.0622
5.4641
8.0622
8.9282
7.1962
8.9282
7.1962
7.1962
6.3301
7.1962
8.0622
6.3301
8.0622
8.0622
5.4641
3.732
3.732
7.1962
2.866
4.5981
2.866
4.5981
3.732
8.9282
10.6603
5.4641
4.5981
4.386
3.9875
5.6762
6.0747
9.4651
6.6592
5.135
5.7932
8.5991
8.5991
7.7331
6.8671
5.135
2.3291
5.135
3.732
9.2382
9.4651
8.6182
10.3503
11.1972
10.9703
5.1541
4.9272
5.7741
4.2881
4.0611
4.9081
-6.5
3.5
8
7
7
2.5
3.5
-2
-5
-5
-2
-1
-4
5
-3.5
7
6.5
6.5
5.5
5.5
2.5
2
0.5
4
1
2
1
-2.5
-5.5
-6.5
-0.5
-7
-7
-8
-8
-8.5
8.5
6.5
6.5
2
-3.4174
-4.1077
-4.0826
-3.3923
5.19
5.19
-5.31
0.69
2.31
0.69
-0.81
-2.31
-6.69
-8.31
-8.31
-9.12
7.9631
8.81
9.0369
5.9631
6.19
7.0369
7.0369
6.19
5.9631
2.5369
1.69
1.4631
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
847
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
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B3C000010000000000000000000000000000000003060C0000000000000015000001E0058000001AC04C19806320E82E20400A80231F318009208002420041A88812E8CF80D27BA84F51B863B2AE5DE158AAB97DAEC3CCE200001080000C0004000021000018000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[[3-[(2-bromobenzoyl)amino]propanoylhydrazono]methyl]-2-methoxy-phenyl] 3,4,5-trimethoxybenzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3,4,5-trimethoxybenzoic acid [4-[[[3-[[(2-bromophenyl)-oxomethyl]amino]-1-oxopropyl]hydrazinylidene]methyl]-2-methoxyphenyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[[3-[(2-bromobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[[3-[(2-bromophenyl)carbonylamino]propanoylhydrazinylidene]methyl]-2-methoxy-phenyl] 3,4,5-trimethoxybenzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3,4,5-trimethoxybenzoic acid [4-[[3-[(2-bromobenzoyl)amino]propanoylhydrazono]methyl]-2-methoxy-phenyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C28H28BrN3O8/c1-36-22-13-17(16-31-32-25(33)11-12-30-27(34)19-7-5-6-8-20(19)29)9-10-21(22)40-28(35)18-14-23(37-2)26(39-4)24(15-18)38-3/h5-10,13-16H,11-12H2,1-4H3,(H,30,34)(H,32,33)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
XOHRVEUOJGDHRT-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
613.105977
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C28H28BrN3O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
614.44122
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC(=CC(=C1OC)OC)C(=O)OC2=C(C=C(C=C2)C=NNC(=O)CCNC(=O)C3=CC=CC=C3Br)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC(=CC(=C1OC)OC)C(=O)OC2=C(C=C(C=C2)C=NNC(=O)CCNC(=O)C3=CC=CC=C3Br)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
134
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
613.105977
40
0
0
0
1
0
1
0
1
4