21799400
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
8
7
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
4
4
5
5
6
6
7
8
9
9
9
9
10
10
10
6
17
3
15
16
4
5
7
11
8
12
7
8
13
14
10
18
19
23
20
21
22
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
1
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
5.643
5.643
5.643
4.7769
6.509
5.643
4.7769
6.509
0.62
1.62
4.24
7.0459
4.24
7.0459
6.1799
5.106
5.106
0.62
0
1.62
2.24
1.62
0.62
0.31
4.31
3.31
2.81
2.81
1.31
1.81
1.81
2.31
2.31
3.12
3.12
1.5
1.5
4.62
4.62
0
2.93
2.31
1.69
2.31
2.93
1.69
8
8
8
8
8
8
3
3
4
5
6
6
4
5
7
8
7
8
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
66.9
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
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
00000371C0722000000000000000000000000000000000000000300000000000000000010000001E0010080000080C81900032C680400200800024424000820000202200088800066C8808262282919380700064D01108D807B040000000400000000000000080000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-aminophenol;ethane
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-aminophenol;ethane
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-aminophenol;ethane
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-azanylphenol;ethane
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-aminophenol;ethane
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C6H7NO.C2H6/c7-5-1-3-6(8)4-2-5;1-2/h1-4,8H,7H2;1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
JKDKGBVSEDYQEV-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
139.099714
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C8H13NO
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
139.19492
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC.C1=CC(=CC=C1N)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC.C1=CC(=CC=C1N)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
46.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
139.099714
10
0
0
0
0
0
0
0
2
4