833678
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7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
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1
1
1
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1
1
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21
5
6
26
6
7
5
7
9
6
8
22
23
10
12
11
24
25
13
14
15
27
17
18
16
28
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29
16
30
31
32
19
33
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34
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35
21
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37
1
1
1
2
1
1
1
2
1
1
1
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2
2
1
1
1
1
1
1
1
2
1
1
1
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1
2
1
1
1
1
1
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1
2
1
1
1
1
1
5
255
1
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2.8729
4.605
3.7389
3.7389
2.8729
3.7389
4.605
4.605
3.7229
2.0134
4.605
5.515
2.8457
4.6209
2
5.523
3.7389
5.471
3.7389
5.471
4.605
3.5269
3.1283
4.817
5.2155
2.336
1.4788
6.0483
2.8259
4.6185
1.4571
6.0611
3.202
6.0079
3.202
6.0079
4.605
-0.9654
-0.9654
-2.4654
0.5346
-1.9654
-0.4654
-1.9654
1.0346
-3.5069
-2.4601
2.0346
-2.4722
-3.9696
-4.0346
-3.4518
-3.5138
2.5346
2.5346
3.5346
3.5346
4.0346
1.1172
0.427
0.452
1.1423
-0.6554
-2.1462
-2.156
-4.5893
-4.6546
-3.7511
-3.8217
2.2246
2.2246
3.8446
3.8446
4.6546
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
3
3
3
5
7
9
9
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17
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20
5
7
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21
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
383
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B00000000000000000000000000000000000000003060C1000000000000C15400001C00100000000C0881180031C0C2C00000A00226626400820001210200098800306488082022C0D9D1842008609000C8C8071080800E80000040001200000000008000240000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(2-phenylethyl)-1H-perimidine
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(2-phenylethyl)-1H-perimidine
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(2-phenylethyl)-1H-perimidine
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(2-phenylethyl)-1H-perimidine
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-phenethyl-1H-perimidine
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C19H16N2/c1-2-6-14(7-3-1)12-13-18-20-16-10-4-8-15-9-5-11-17(21-18)19(15)16/h1-11H,12-13H2,(H,20,21)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
DXOGBTBTOPQKMX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
272.131349
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C19H16N2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
272.34374
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)CCC2=NC3=CC=CC4=C3C(=CC=C4)N2
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)CCC2=NC3=CC=CC4=C3C(=CC=C4)N2
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
24.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
272.131349
21
0
0
0
0
0
0
0
1
2