3603557
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6.4203
6.3821
8.1142
8.9802
2.918
2.8937
4.666
3.768
5.5681
4.6501
3.7841
4.6501
5.5601
3.7841
5.1627
4.1627
2.918
5.5161
3.8001
2.008
2.9021
5.5161
6.3821
2
4.752
6.3821
7.2482
7.2482
4.7688
3.8334
7.2482
8.9802
9.8462
3.55
3.1588
6.1781
5.7817
5.187
5.7008
5.4706
4.6246
4.6984
3.8506
3.627
2.3811
1.4747
4.9792
6.3821
1.4619
5.2829
7.7851
5.3093
3.8357
6.9382
7.7851
7.5582
9.5362
10.3832
10.1562
0.8766
-3.1202
-2.1202
-0.6202
0.8798
-3.2745
2.949
2.4213
2.4282
0.8798
1.3798
-0.1202
1.3866
-0.6202
3.817
3.8131
-0.1202
-0.6202
-1.6618
-0.6271
-2.1895
-1.6202
-0.1202
-1.6687
-2.1824
-2.1202
-0.6202
-1.6202
-3.2672
-3.817
-3.6202
-1.6202
-2.1202
3.0017
2.3058
2.3174
3.0103
0.1898
3.509
4.3551
4.1249
4.1252
4.3488
3.501
1.1898
-0.3109
-1.9302
0.4998
-1.9766
-1.8621
-0.3102
-3.571
-4.437
-4.1572
-3.9302
-3.0833
-2.6572
-2.4302
-1.5833
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
821
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B38000000000000000000000000000000000000003C6081020000000000B1F400001E00100000000F0CC19E063ECEF2C81400A803B4F74C0082882031222008D8213EECD80D26F2C4B19B863A2AE4D011CAE94798C9F09FA0008140001240004001028000248000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
[4-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxy-phenyl] acetate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
acetic acid [4-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxyphenyl] ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
[4-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxyphenyl] acetate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[4-(9,9-dimethyl-11-oxidanylidene-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxy-phenyl] ethanoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
acetic acid [4-(11-keto-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxy-phenyl] ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C27H26N2O4/c1-15(30)33-22-10-7-16(12-23(22)32-4)24-25-17-6-5-11-28-18(17)8-9-19(25)29-20-13-27(2,3)14-21(31)26(20)24/h5-12,24,29H,13-14H2,1-4H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
WODUYBBJFUQHIG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
442.189257
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C27H26N2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
442.50634
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(=O)OC1=C(C=C(C=C1)C2C3=C(CC(CC3=O)(C)C)NC4=C2C5=C(C=C4)N=CC=C5)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(=O)OC1=C(C=C(C=C1)C2C3=C(CC(CC3=O)(C)C)NC4=C2C5=C(C=C4)N=CC=C5)OC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
77.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
442.189257
33
1
0
1
0
0
0
0
1
8