60188774
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39
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33
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35
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42
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255
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7.1962
8.9282
4.989
8.1962
6.1962
7.1962
9.9033
7.1962
6.489
7.9033
7.1962
5.489
8.9033
6.3301
7.1962
8.0622
6.3301
8.0622
5.4641
8.0622
6.3301
7.1962
8.0622
6.3301
4.5981
7.1962
3.732
2.866
3.732
2
2.866
2
6.4108
6.2518
8.1405
4.9064
5.5967
8.5991
4.369
5.7932
8.5991
5.4641
8.5991
5.7932
7.1962
5.7932
4.5981
7.1962
2.866
4.269
1.4631
2.866
1.4631
1.2071
4.2071
0.366
1.2071
1.2071
0.2071
-0.5
-1.2071
-0.5
-0.5
-2.2071
-0.5
-0.5
-2.7071
2.2071
-2.7071
-3.7071
-3.7071
-2.2071
2.7071
2.7071
-4.2071
3.7071
3.7071
-2.7071
4.2071
-2.2071
-2.7071
-1.2071
-2.2071
-0.7071
-1.2071
-1.5324
0.0728
0.0728
-0.7121
-1.1106
-2.3971
0.366
-4.0171
-4.0171
-1.5871
2.3971
2.3971
-4.8271
4.0171
-3.3271
4.8271
-3.3271
-0.8971
-2.5171
-0.0871
-0.8971
6
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
811
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B31004000000000000000000000005800000000003060C0000000000000015000001F04004800000D28E1D80E3001820002029006204200704200102000000888180800880AB02280911184600024800098880FB0C0F00E80000000001000000000000000200000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(E)-styryl]phenyl]azetidine-2-carbonitrile
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(E)-2-phenylethenyl]phenyl]-2-azetidinecarbonitrile
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R,4S)-1-(3-fluorophenyl)sulfonyl-4-methylol-3-[2-[(E)-styryl]phenyl]azetidine-2-carbonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C25H21FN2O3S/c26-20-10-6-11-21(15-20)32(30,31)28-23(16-27)25(24(28)17-29)22-12-5-4-9-19(22)14-13-18-7-2-1-3-8-18/h1-15,23-25,29H,17H2/b14-13+/t23-,24+,25+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
PNGOHDCVOLQALX-JEPVRDENSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
448.125692
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C25H21FN2O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
448.509243
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)C=CC2=CC=CC=C2C3C(N(C3C#N)S(=O)(=O)C4=CC=CC(=C4)F)CO
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)/C=C/C2=CC=CC=C2[C@H]3[C@H](N([C@H]3C#N)S(=O)(=O)C4=CC=CC(=C4)F)CO
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
89.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
448.125692
32
3
3
0
1
1
0
0
1
1