69736973
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4.4718
8.4042
12.2452
8.9966
2.5924
11.9864
11.5086
10.7653
13.3853
9.9363
13.6441
10.2119
8.2305
7.2909
7.1172
6.5248
6.1775
5.5851
5.4115
3.7057
2.766
3.8794
2
3.1133
2.1736
11.7664
11.8264
10.8954
10.3595
11.182
13.1904
13.9793
9.4828
14.2381
13.839
10.2069
9.5976
8.8889
7.5922
6.6325
6.0699
5.1102
4.462
1.4174
3.221
1.6987
2.0098
3.0673
-1.1199
1.233
1.2198
-0.3946
-1.8039
0.2539
2.2024
-0.6118
-0.2549
-0.0526
0.711
0.9087
0.2482
-0.0938
-1.0786
0.549
-1.4206
0.207
-0.7779
-0.4771
-0.8191
0.5077
-0.1763
1.1505
0.8085
-0.5671
2.7348
2.2944
-1.0805
-1.0709
-0.8435
-0.4327
0.3703
0.5332
1.2996
1.5287
0.9925
-1.0052
-1.4772
1.1596
-2.0312
0.6055
0.7198
-0.3884
1.7611
1.207
-2.016
-2.2024
5
5
8
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
466
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B20004000000000000000000000000001600000003C6080000580000000014000001E04100000000D28C1D80430C183C00008880225525000820000240A1008889D0864C8086032A09591942108609600A8C9871888008E10000000000001002000000000000200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(2-aminophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[(2-aminophenyl)thio]-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(2-aminophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(2-aminophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[(2-aminophenyl)thio]-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C20H23N3OS/c21-18-3-1-2-4-19(18)25-17-7-5-15(6-8-17)20(24)22-16-11-14-9-10-23(12-14)13-16/h1-8,14,16H,9-13,21H2,(H,22,24)/t14-,16-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
PWHMACZUEWNZHO-GDBMZVCRSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
353.156183
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C20H23N3OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
353.48112
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CN2CC1CC(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CN2C[C@H]1C[C@H](C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
83.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
353.156183
25
2
2
0
0
0
0
0
1
2