439853
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8
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6
1
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58
19
56
57
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1
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1
1
1
1
1
1
19
3
21
18
50
2
1
1
5
255
1
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3
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4.269
2.5369
2.5369
10.3312
11.1972
9.4651
12.0632
8.5991
12.9292
7.7331
13.7953
6.8671
14.6613
6.001
15.5273
5.135
16.3933
4.269
3.403
17.2594
3.403
9.9326
10.7297
11.5957
10.7987
9.8637
9.0666
11.6647
12.4617
8.2006
8.9976
13.3278
12.5307
8.1316
7.3346
13.3967
14.1938
6.4685
7.2656
15.0598
14.2628
6.3996
5.6025
15.1288
15.9258
4.7365
5.5335
16.7919
15.9948
3.403
16.9494
17.7963
17.5694
3.615
4.0135
2
2.5369
2.5369
1.81
-1.19
0.81
0.31
0.81
0.81
0.31
0.31
0.81
0.81
0.31
0.31
0.81
0.81
0.31
0.31
0.81
0.81
0.31
0.31
-0.69
-0.1649
-0.1649
1.285
1.285
1.285
1.285
-0.1649
-0.1649
-0.1649
-0.1649
1.285
1.285
1.285
1.285
-0.1649
-0.1649
-0.1649
-0.1649
1.285
1.285
1.285
1.285
-0.1649
-0.1649
-0.1649
-0.1649
1.285
1.285
0.93
-0.2269
0
0.8469
-1.2726
-0.5823
0.5
1.43
-1.81
6
19
3
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
231
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
16
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07A3000000000000000000000000000000000000000000000000000000000000000001E0010080000082CE1800602000040020008008010000000000000000000008180000002101600800000400004300000000198C8A08000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S)-2-amino-1-hydroxy-octadecan-3-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S)-2-amino-1-hydroxy-3-octadecanone
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S)-2-amino-1-hydroxyoctadecan-3-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S)-2-azanyl-1-oxidanyl-octadecan-3-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S)-2-amino-1-hydroxy-octadecan-3-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/t17-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
KBUNOSOGGAARKZ-KRWDZBQOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
299.282429
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H37NO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
299.49188
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCCCCCCCCC(=O)C(CO)N
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCCCCCCCCC(=O)[C@H](CO)N
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
63.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
299.282429
21
1
1
0
0
0
0
0
1
6