51361203
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12.2619
6.7619
7.7619
4.6783
4.6783
7.7619
6.2619
5.2619
6.7619
3.732
3.732
2.866
2.866
8.2619
2
2
9.2619
9.7619
9.7619
10.7619
10.7619
11.2619
6.8819
6.1793
6.8695
4.8709
8.0719
2.866
2.866
7.3819
1.4631
1.4631
9.4519
9.4519
11.0719
11.0719
-1.13
1.468
-1.9961
1.4067
-0.2027
-0.264
0.602
0.602
-0.264
1.102
0.102
1.602
-0.398
-1.13
1.102
0.102
-1.13
-1.9961
-0.264
-1.9961
-0.264
-1.13
0.602
-0.4761
-0.8746
1.9961
0.2729
2.222
-1.018
1.468
1.412
-0.208
-2.533
0.2729
-2.533
0.2729
8
8
8
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3
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
388
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
3
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07B300000100000000000000000000000016000000030600000000000005801F400001E0050080001AC1CE19F0631D0B6C99200A8032772740482802DA512A40999A13874F88A78B2C0DD91942108689602D8CBB71888008E02000000000000200400000000000040000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-(1H-benzimidazol-2-yl)-2-hydroxy-ethyl]-4-bromo-benzamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-(1H-benzimidazol-2-yl)-2-hydroxyethyl]-4-bromobenzamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-(1H-benzimidazol-2-yl)-2-hydroxyethyl]-4-bromobenzamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-(1H-benzimidazol-2-yl)-2-oxidanyl-ethyl]-4-bromanyl-benzamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-(1H-benzimidazol-2-yl)-2-hydroxy-ethyl]-4-bromo-benzamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C16H14BrN3O2/c17-11-7-5-10(6-8-11)16(22)18-9-14(21)15-19-12-3-1-2-4-13(12)20-15/h1-8,14,21H,9H2,(H,18,22)(H,19,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
JVHGWFMQJSOZSH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
359.026939
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C16H14BrN3O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
360.20526
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)NC(=N2)C(CNC(=O)C3=CC=C(C=C3)Br)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)NC(=N2)C(CNC(=O)C3=CC=C(C=C3)Br)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
78
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
359.026939
22
1
0
1
0
0
0
0
1
2