781112
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
8
8
8
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
2
-1
4
1
1
2
3
4
5
5
5
6
6
7
8
8
9
9
10
11
12
12
12
13
13
14
14
15
15
16
16
17
18
11
4
4
6
7
8
11
7
9
20
10
21
10
22
23
18
13
14
19
15
24
16
25
17
26
17
27
28
19
2
1
2
1
2
1
1
1
2
1
2
1
1
1
1
1
2
1
1
1
1
2
1
2
1
1
1
1
3
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
24
25
26
27
28
3.732
2.866
2
2.866
4.5981
3.732
3.732
5.4641
4.5981
5.4641
4.5981
7.1962
8.0622
7.1962
8.9282
8.0622
8.9282
5.4641
6.3301
3.1951
6.001
4.5981
6.001
8.0622
6.6592
9.4651
8.0622
9.4651
1
-3.5
-2
-2.5
-0.5
-2
-1
-1
-2.5
-2
0.5
2
1.5
3
2
3.5
3
1
1.5
-0.69
-0.69
-3.12
-2.31
0.88
3.31
1.69
4.12
3.31
8
8
8
8
8
8
8
8
8
8
8
8
5
5
6
6
8
9
12
12
13
14
15
16
7
8
7
9
10
10
13
14
15
16
17
17
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
406
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C0723000000000000000000000000000000000000000306000000000000000014000001E00040000000C0C81980030C080104000C912A45243088200002402002888010064CA08203280959180210060800008C9871C88808E00000040000000000000008000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(3-nitrophenyl)-3-phenyl-prop-2-yn-1-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(3-nitrophenyl)-3-phenyl-2-propyn-1-one
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(3-nitrophenyl)-3-phenylprop-2-yn-1-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(3-nitrophenyl)-3-phenyl-prop-2-yn-1-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(3-nitrophenyl)-3-phenyl-prop-2-yn-1-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C15H9NO3/c17-15(10-9-12-5-2-1-3-6-12)13-7-4-8-14(11-13)16(18)19/h1-8,11H
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
JODIUOIVYGKAJH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
251.058243
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C15H9NO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
251.23686
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)C#CC(=O)C2=CC(=CC=C2)[N+](=O)[O-]
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)C#CC(=O)C2=CC(=CC=C2)[N+](=O)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
62.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
251.058243
19
0
0
0
0
0
0
0
1
1