4748
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53
17
16
8
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24
18
19
15
50
7
8
11
9
10
13
14
16
17
9
30
31
10
28
29
34
35
32
33
12
36
37
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44
45
18
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49
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27
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53
1
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1
1
1
2
1
1
1
1
2
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
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53
10.7263
7.1962
2
5.4641
3.732
7.1962
4.5981
5.4641
3.732
4.5981
6.3301
6.3301
2.866
7.1962
2.866
8.0622
6.3301
8.0622
6.3301
8.9561
5.4362
8.9561
5.4362
9.8622
4.5301
9.8622
4.5301
6.0747
5.6762
4.1996
4.9966
4.9966
4.1996
3.1215
3.52
6.9407
6.5422
5.7196
6.1181
2.2554
2.654
7.8067
7.4082
3.4766
3.0781
8.949
5.4434
8.949
5.4434
2
3.9944
10.3979
3.9944
-2.2685
-4.2927
3.7073
0.7073
1.7073
-2.2927
0.2073
1.7073
0.7073
2.2073
0.2073
-0.7927
2.2073
-1.2927
3.2073
-2.7927
-2.7927
-3.7927
-3.7927
-2.258
-2.258
-4.3273
-4.3273
-2.7718
-2.7718
-3.8135
-3.8135
1.5997
2.2899
-0.2676
-0.2676
2.6823
2.6823
0.815
0.1247
0.0997
0.7899
-0.685
-1.3753
2.315
1.6247
-1.4003
-0.7101
3.0997
3.7899
-1.638
-1.638
-4.9473
-4.9473
4.3273
-2.4598
-4.1255
-4.1255
8
8
8
8
8
8
8
8
8
8
8
8
16
16
17
17
18
19
20
21
22
23
24
25
18
20
19
21
22
23
24
25
26
27
26
27
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
463
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B20004400000000000000000000000000000000003C7881000000000000B14000001E0600080000080AE1D02630C183000208800024424000820000210F1008881C0866880A7062E1D391942008608000F8C8071000000000020000020001000004000004000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[3-(2-chloro-10-phenothiazinyl)propyl]-1-piperazinyl]ethanol
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[3-(2-chloranylphenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazino]ethanol
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
RGCVKNLCSQQDEP-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
403.148511
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C21H26ClN3OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
403.96864
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
55.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
403.148511
27
0
0
0
0
0
0
0
1
1