62425
1
2
3
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6
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10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
20
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
2
2
-1
3
-1
2
3
4
5
6
6
6
7
7
7
8
8
9
9
10
10
11
11
12
12
13
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15
16
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18
19
18
19
8
10
18
9
11
19
12
20
13
21
14
22
15
23
17
24
16
25
17
26
16
27
29
28
1
1
2
2
2
1
1
2
1
1
1
1
1
1
2
1
2
1
2
1
2
1
1
1
1
1
1
1
1
5
255
1
2
3
4
5
6
7
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29
3.732
3.732
4.5981
2
3.732
2.866
5.4641
2
6.3301
3.732
5.4641
2
7.1962
3.732
6.3301
7.1962
2.866
2.866
4.5981
1.4631
6.3301
4.269
4.9272
1.4631
7.7331
4.269
6.3301
2.866
7.7331
0.5
-0.5
1
-0.5
2.5
-2
2.5
-2.5
2
-2.5
3.5
-3.5
2.5
-3.5
4
3.5
-4
-1
2
-2.19
1.38
-2.19
3.81
-3.81
2.19
-3.81
4.62
-4.62
3.81
8
8
8
8
8
8
8
8
8
8
8
8
6
6
7
7
8
9
10
11
12
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8
10
9
11
12
13
14
15
17
16
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16
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
98
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C0703800000008000000000000000000000000000000306000000000000000014000001A00000000000C00809800300880000000880220D208000200002400000888010008C808263280151080310024C00108898788C8208E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
calcium;dibenzoate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
calcium;dibenzoate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
calcium;dibenzoate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
calcium;dibenzoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
calcium;dibenzoate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/2C7H6O2.Ca/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
NSQPPSOSXWOZNH-UHFFFAOYSA-L
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
282.0205
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C14H10CaO4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
282.3048
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].[Ca+2]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].[Ca+2]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
80.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
282.0205
19
0
0
0
0
0
0
0
3
1