70548402
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7.3036
3.6721
4.6386
6.9434
8.5907
3.2273
6.3525
6.3525
5.3442
7.3036
7.8913
5.3442
4.6386
8.7004
8.7004
7.6126
4.8994
2.9665
2
6.2213
4.7712
6.8652
4.4769
9.0648
9.202
8.3359
8.3359
9.202
9.0648
5.4979
5.0611
4.3008
7.135
1.8408
1.4008
2.1592
1.0405
1.1874
-0.9812
-2.2717
-1.7365
2.8614
-0.2685
0.7315
0.7357
-0.5775
0.2315
-0.2726
1.4442
0.8193
-0.3563
-1.5286
2.4096
1.896
1.6391
1.5713
0.499
-1.0159
0.8457
0.3177
1.1837
1.3209
-0.8578
-0.7207
0.1453
2.2479
3.0082
2.5713
-2.8614
2.2383
1.4799
1.0399
6
3
6
3
8
9
10
13
20
12
16
17
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
449
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
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
00000371E0723800400000000000000000000000580160000000000000000580000000000000001E04000800000D3CE5C00682080300060808000190180000000040001000000188000002001C208020064000062600B000000000000800000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,5R)-6-(1-acetoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,5R)-6-(1-acetyloxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,5R)-6-(1-acetyloxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,5R)-6-(1-acetyloxyethyl)-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S,5R)-6-(1-acetoxyethyl)-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C12H17NO5S/c1-5(18-6(2)14)7-9(15)13-8(11(16)17)12(3,4)19-10(7)13/h5,7-8,10H,1-4H3,(H,16,17)/t5?,7?,8-,10+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
GFSMCADOJGVLNL-HOSDLUMRSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
287.082744
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C12H17NO5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
287.33208
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C1C2N(C1=O)C(C(S2)(C)C)C(=O)O)OC(=O)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)OC(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
109
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
287.082744
19
4
2
2
0
0
0
0
1
2