51880867
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9
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28
2
1
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5
255
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14.5692
14.5692
9.2928
10.1588
7.5608
6.6472
7.4562
6.4781
8.4268
11.0249
11.8909
9.2928
13.6229
12.7569
8.4268
13.6229
11.8909
12.7569
5.9781
4.9836
15.1528
4.5768
4.3958
2.9945
3.5823
3.4013
2
7.8898
11.4234
10.6263
10.1588
12.7569
7.8068
8.4268
9.0468
11.354
12.7569
15.6136
15.6136
4.9413
4.648
3.3301
3.0368
1.9352
1.3834
2.0648
0.2035
-1.406
1.3988
-0.1012
0.3988
-0.008
1.3933
1.6012
-0.1012
0.3988
-0.1012
0.3988
-0.1012
0.3988
-1.1012
-1.1012
-1.1012
-1.6012
0.7352
0.6307
-0.6012
-0.2829
1.4397
0.4216
-0.3874
1.3352
0.3171
-0.4112
0.8737
0.8737
-0.7212
1.0188
-1.1012
-1.7212
-1.1012
-1.4112
-2.2212
-1.0159
-0.1865
-0.7845
2.0061
-0.9538
1.8367
0.9337
0.2523
-0.2995
8
8
8
8
8
6
8
8
8
8
8
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8
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8
8
8
5
5
6
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11
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6
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26
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
514
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB00000000000000000000000000000016240000030600000000000004801D000001E00180000000C2CC19B07331E86C00400AA022372300092080220A0001C88A1AE8C981D66A284B11BB4302A64DE118EA807B0D0120E6000010000004000C000020000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(p-tolyl)tetrazol-2-yl]propanamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-2-tetrazolyl]propanamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]propanamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,2,3,4-tetrazol-2-yl]propanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-N-piperonyl-2-[5-(p-tolyl)tetrazol-2-yl]propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C19H19N5O3/c1-12-3-6-15(7-4-12)18-21-23-24(22-18)13(2)19(25)20-10-14-5-8-16-17(9-14)27-11-26-16/h3-9,13H,10-11H2,1-2H3,(H,20,25)/t13-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
YPGNVWVHUNAURU-ZDUSSCGKSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
365.148789
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C19H19N5O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
365.38586
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)C2=NN(N=N2)C(C)C(=O)NCC3=CC4=C(C=C3)OCO4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)C2=NN(N=N2)[C@@H](C)C(=O)NCC3=CC4=C(C=C3)OCO4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
91.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
365.148789
27
1
1
0
0
0
0
0
1
2