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3.4881
9.2365
6.5715
8.8764
10.5236
5.3442
6.1266
4.4545
8.2854
6.5715
8.2854
9.8242
9.2365
7.2771
7.2771
10.6333
10.6333
9.5455
5.605
4.8994
3.9329
5.1602
3.2273
3.6721
2.2608
2.7056
2
8.1542
8.7981
6.7041
10.9977
11.1349
10.2688
11.1349
10.9977
10.2688
6.7332
4.4619
9.0679
4.1096
1.8233
2.544
6.2883
1.4008
2.8854
0.6129
-1.4089
-2.6994
-2.1641
-0.2057
2.6905
3.1422
-0.6962
1.0165
0.3038
-0.1962
-1.0052
0.308
-0.7003
0.3916
-0.7839
-1.9562
0.7597
1.4683
1.2114
2.4337
1.92
0.246
1.6632
-0.0108
0.6978
1.1436
-1.4436
0.0713
-0.11
0.7561
-1.2855
-1.1484
-0.2824
0.8932
1.6151
1.9076
-3.289
-0.1933
2.1025
-0.6093
3.289
0.5385
6
3
3
3
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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
686
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3800401000000000000000000000580160000000300000000580000000010000001E0450080001AD28C5D804B20883C00208880221D218000200006000140888818800A80A603EA8953194600026F601B88A1798C8E08E80000000000080000000000000010000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(5R)-6-[[2-(2-bromophenyl)-2-carboxy-acetyl]amino]-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
(5R)-6-[[2-(2-bromophenyl)-2-carboxy-1-oxoethyl]amino]-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
(5R)-6-[[2-(2-bromophenyl)-2-carboxyacetyl]amino]-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
(5R)-6-[[2-(2-bromophenyl)-3-oxidanyl-3-oxidanylidene-propanoyl]amino]-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
(5R)-6-[[2-(2-bromophenyl)-2-carboxy-acetyl]amino]-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/C17H17BrN2O6S/c1-17(2)11(16(25)26)20-13(22)10(14(20)27-17)19-12(21)9(15(23)24)7-5-3-4-6-8(7)18/h3-6,9-11,14H,1-2H3,(H,19,21)(H,23,24)(H,25,26)/t9?,10?,11?,14-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
QMRKRMBPJNAEMB-FOQMGDCRSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
455.999069
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C17H17BrN2O6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
457.29568
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3Br)C(=O)O)C(=O)O)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(C(N2[C@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3Br)C(=O)O)C(=O)O)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
149
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
455.999069
27
4
1
3
0
0
0
0
1
4