5713233
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17
8
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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
2
3
3
3
4
4
4
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11
10
16
27
6
7
11
8
9
12
8
20
9
21
22
23
14
15
13
24
25
26
16
28
17
29
18
30
31
19
32
19
33
1
2
1
1
1
2
1
1
2
1
1
1
1
2
1
1
1
2
1
1
1
1
1
2
1
1
1
2
1
1
2
1
1
1
13
11
28
16
31
3
2
1
1
5
255
1
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4.5981
2
4.5981
2.866
2.866
2
3.732
2
3.732
4.5981
2.866
2.866
3.732
3.732
5.4641
3.732
3.732
5.4641
4.5981
1.4631
4.269
1.4631
4.269
2.246
2.866
3.486
5.135
4.269
3.1951
6.001
3.1951
3.1951
6.001
5
-0.5
1
-2
-4
-2.5
-2.5
-3.5
-3.5
2
-1
-5
-0.5
2.5
2.5
0.5
3.5
3.5
4
-2.19
-2.19
-3.81
-3.81
-5
-5.62
-5
0.69
-0.81
2.19
2.19
0.81
3.81
3.81
8
8
8
8
8
8
8
8
8
8
8
8
4
4
5
5
6
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10
10
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7
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19
19
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
313
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
2
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07A2000040000000000000000000000000000000000306000000000000000014000001E02100000000C0EC1982432C082C000008802A45640008200002507000888810866C8082032C1979184210860900048C9C71888C08E40004000000000008000800000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-3-(4-chloroanilino)-1-(p-tolyl)prop-2-en-1-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-3-(4-chloroanilino)-1-(4-methylphenyl)-2-propen-1-one
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-3-(4-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-3-[(4-chlorophenyl)amino]-1-(4-methylphenyl)prop-2-en-1-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-3-(4-chloroanilino)-1-(p-tolyl)prop-2-en-1-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C16H14ClNO/c1-12-2-4-13(5-3-12)16(19)10-11-18-15-8-6-14(17)7-9-15/h2-11,18H,1H3/b11-10+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
BYBQYOXMJTZJRU-ZHACJKMWSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
271.076392
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C16H14ClNO
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
271.74146
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=C(C=C1)C(=O)C=CNC2=CC=C(C=C2)Cl
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=C(C=C1)C(=O)/C=C/NC2=CC=C(C=C2)Cl
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
29.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
271.076392
19
0
0
0
1
1
0
0
1
11