238109
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
9
9
10
11
11
12
12
13
13
14
14
15
15
16
4
10
7
27
10
5
6
17
8
18
19
9
20
21
8
9
22
23
24
25
26
11
12
13
14
28
15
29
16
30
16
31
32
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
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16
17
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32
2.866
2.866
4.5981
2.866
2
3.732
2.866
2
3.732
3.732
3.732
4.5981
2.866
4.5981
2.866
3.732
3.403
1.788
1.3894
4.3426
3.9441
3.403
1.3894
1.788
3.9441
4.3426
2.3291
5.135
2.3291
5.135
2.3291
3.732
0.405
-3.595
0.405
-0.595
-1.095
-1.095
-2.595
-2.095
-2.095
0.905
1.905
2.405
2.405
3.405
3.405
3.905
-0.285
-0.5124
-1.2027
-1.2027
-0.5124
-2.905
-1.9873
-2.6776
-2.6776
-1.9873
-3.905
2.095
2.095
3.715
3.715
4.525
8
8
8
8
8
8
11
11
12
13
14
15
12
13
14
15
16
16
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
225
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
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
00000371E0703000000000000000000000000000000000000000306000000000000000010000001A00000800000C14A09802300880000600880220D208000200002400000888010008C808363280351882710024C00108A987C8C8208E00000000000000000200000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(4-hydroxycyclohexyl) benzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
benzoic acid (4-hydroxycyclohexyl) ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(4-hydroxycyclohexyl) benzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(4-oxidanylcyclohexyl) benzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
benzoic acid (4-hydroxycyclohexyl) ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C13H16O3/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
LNXMWBSIGLFCEE-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
220.109944
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C13H16O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
220.26434
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CC(CCC1O)OC(=O)C2=CC=CC=C2
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CC(CCC1O)OC(=O)C2=CC=CC=C2
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
46.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
220.109944
16
0
0
0
0
0
0
0
1
1