44382489
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3.359
4.1408
3.9825
2.7355
2.5771
5.6318
5.6746
4.7736
5.1746
6.6446
4.5511
6.498
6.798
6.5755
7.2216
6.1746
3.9918
5.2889
5.6746
4.6527
6.9136
4.1645
3.9925
6.6647
7.115
6.1936
6.7135
7.1955
7.7301
7.661
6.7332
6.0366
3.6952
3.404
2.6696
2
-1.866
-1.2425
-2.6478
-1.0842
-2.4895
3.0329
-0.0641
0.3698
2.1266
3.1026
1.3447
1.1961
1.3447
0.3698
2.2673
2.1266
-0.2537
3.5494
-0.6841
2.4613
3.6612
1.8295
1.0757
0.5989
1.2566
1.2068
-0.2346
0.3698
1.9127
2.7048
2.3956
2.731
0.2908
-0.4511
-3.1026
-2.263
3
3
3
7
9
10
14
11
15
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
439
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
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
00000371E07230004000000000000000000000000001800000003060C000060C000000000000001A00104000000F00A0800200000000000000000000003000000000000000000000000000000200000000000004000000000180C0F00F80000000000000008000040000200001000008000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C12H19NO3S/c13-17(14,15)16-6-12-4-8-1-7-2-9(5-12)11(8)10(12)3-7/h7-11H,1-6H2,(H2,13,14,15)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
TZNSXOZRYHBIHG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
257.108564
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C12H19NO3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
257.34916
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1C2CC3CC4(CC1C3C4C2)COS(=O)(=O)N
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1C2CC3CC4(CC1C3C4C2)COS(=O)(=O)N
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
77.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
257.108564
17
3
0
3
0
0
0
0
1
1