4705859
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5.5301
7.653
5.5301
7.926
10.926
7.3424
6.3961
7.653
8.926
6.3961
7.3424
8.585
9.426
8.2744
5.5301
8.6315
6.9852
4.6641
10.426
8.9422
7.2958
4.6641
8.8957
9.5355
7.6345
3.7702
3.7702
2.8641
2.8641
11.926
10.426
2
7.9549
9.5086
8.8183
8.8434
9.5336
9.0456
6.3785
11.0086
10.3183
9.5489
6.8818
9.3429
10.1249
9.7282
7.8271
7.0452
7.4419
9.485
9.0883
8.3064
3.7773
3.7773
2.3284
11.926
12.546
11.926
9.889
10.116
10.9629
2.3121
1.4643
1.6879
-2.4796
-3.2349
0.5204
-1.4796
-3.2117
-0.6749
-0.9796
0.2756
-1.4796
-1.9796
-2.2844
3.1272
-2.3456
2.1767
-0.4796
0.4818
1.0199
-0.9796
-2.3456
1.4324
1.9704
-1.9796
4.0777
2.8165
3.4378
-0.445
-2.5143
-0.9588
-2.0004
-3.2117
-4.0777
-0.4555
-0.5787
-1.2676
-0.869
-2.5577
-2.9562
0.0204
0.8921
-2.1336
-1.7351
1.5602
2.4319
2.2272
2.6239
3.4058
4.0272
3.6305
2.8485
3.8851
4.667
4.2703
0.175
-3.1343
-2.3125
-3.8317
-3.2117
-2.5917
-3.7677
-4.6146
-4.3877
0.0803
-0.1434
-0.9912
8
8
3
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8
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8
1
1
6
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8
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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
757
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07B3000000000000000000000000000000100000000306080000000000058814000001E00000000000E2CC198043206830004008802A15210028208002420000888014E0CC80E263E84F51F873968E4E61198A98798D8E38FE000020000080000C000040000100000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(4-tert-butylphenyl)-2-[3-(dimethylamino)propyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(4-tert-butylphenyl)-2-[3-(dimethylamino)propyl]-7-methyl-1H-[1]benzopyrano[2,3-c]pyrrole-3,9-dione
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(4-tert-butylphenyl)-2-[3-(dimethylamino)propyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(4-tert-butylphenyl)-2-[3-(dimethylamino)propyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(4-tert-butylphenyl)-2-[3-(dimethylamino)propyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-quinone
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C27H32N2O3/c1-17-8-13-21-20(16-17)24(30)22-23(18-9-11-19(12-10-18)27(2,3)4)29(15-7-14-28(5)6)26(31)25(22)32-21/h8-13,16,23H,7,14-15H2,1-6H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
FICWBTBAASBCTF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
432.241293
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C27H32N2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
432.55458
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC2=C(C=C1)OC3=C(C2=O)C(N(C3=O)CCCN(C)C)C4=CC=C(C=C4)C(C)(C)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC2=C(C=C1)OC3=C(C2=O)C(N(C3=O)CCCN(C)C)C4=CC=C(C=C4)C(C)(C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
49.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
432.241293
32
1
0
1
0
0
0
0
1
1