69331295
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
8
8
8
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
4
5
6
7
7
8
8
8
9
9
10
11
12
12
13
13
5
11
6
20
11
5
6
8
7
9
10
14
15
16
17
10
18
19
12
13
21
22
23
1
1
1
1
2
1
2
1
2
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
3.732
2
5.4641
2.866
3.732
2.866
4.5981
2
3.732
4.5981
4.5981
4.5981
5.4641
5.135
2.31
1.4631
1.69
3.732
5.135
2
4.0611
6.001
5.4641
0.81
-2.19
0.81
-0.69
-0.19
-1.69
-0.69
-0.19
-2.19
-1.69
1.31
2.31
2.81
-0.38
0.3469
0.12
-0.7269
-2.81
-2
-2.81
2.62
2.5
3.43
8
8
8
8
8
8
4
4
5
6
7
9
5
6
7
9
10
10
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
200
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
3
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800320E80000600880220D208000208002020000888000608C80C272286311A827A20A5C01508B88780E02C0E00000008000800000000001000100000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3-hydroxy-2-methyl-phenyl) prop-2-enoate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-propenoic acid (3-hydroxy-2-methylphenyl) ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3-hydroxy-2-methylphenyl) prop-2-enoate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2-methyl-3-oxidanyl-phenyl) prop-2-enoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
acrylic acid (3-hydroxy-2-methyl-phenyl) ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C10H10O3/c1-3-10(12)13-9-6-4-5-8(11)7(9)2/h3-6,11H,1H2,2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
FYPUYFFGUSWWHM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
178.062994
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C10H10O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
178.1846
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C=CC=C1OC(=O)C=C)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C=CC=C1OC(=O)C=C)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
46.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
178.062994
13
0
0
0
0
0
0
0
1
3