54676591
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6
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2
3.6571
2.2298
3.99
4.799
5.608
4.299
5.299
4.7061
3.032
6.4643
3.7578
3.7643
5.6097
5.8336
2.9151
6.4651
4.2782
5.3198
7.0059
5.6402
3.1444
6.4536
7.0072
3.9661
5.6319
3.0917
-1.57
-2.7739
0.4654
0.2772
-0.3106
0.2772
1.2283
1.2283
-1.348
-0.1317
-0.2537
-1.779
2.1222
-1.7937
2.1222
-1.1668
-1.2613
3.0283
3.0283
0.048
-2.4129
2.1151
2.1151
-1.5621
3.564
3.564
-3.0283
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0
Compound
Canonicalized
5
2011.12.21
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
461
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371C072300004000000000000000000000000016000000030608000000000005881FC00001E02000800000C0E819E0030C0F30C1200A80325725400828020212220089820306CD84826E2C09191C4700866C401C8D90790C0F00E80000200000200000000040000040000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C15H8ClNO2/c16-12-14(18)10-6-3-5-9-8-4-1-2-7-11(8)17(13(9)10)15(12)19/h1-7,18H
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
AKAADVKZLLNTSP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
269.024356
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C15H8ClNO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
269.68252
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
C1=CC=C2C(=C1)C3=C4N2C(=O)C(=C(C4=CC=C3)O)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
C1=CC=C2C(=C1)C3=C4N2C(=O)C(=C(C4=CC=C3)O)Cl
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
42.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
269.024356
19
0
0
0
0
0
0
0
1
3