70698664
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4.883
5.383
5.9972
3.982
5.784
3.7595
6.0065
4.383
6.9814
3.2295
5.019
2.769
6.4691
2.2318
2
7.6616
7.2762
8.6365
8.2511
8.9313
4.521
3.8244
3.3744
4.5716
2.638
7.0836
1.7789
1.4082
7.4788
6.8545
9.0582
8.4338
9.5357
-0.824
1.3666
-1.9854
-0.3901
-0.3901
0.5848
0.5848
1.3666
0.8073
-1.1103
-1.8088
0.9071
-1.1104
-0.811
0.2045
0.0743
1.7629
0.2968
1.9854
1.2524
1.9711
1.6356
-1.7131
-2.238
1.5131
-1.0283
-1.2344
0.3896
-0.5182
2.2174
-0.1577
2.5779
1.3903
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
372
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C07B000000000000000000000000000000016000000030600000040000000081D000001C00000000000C08C11E043DD0970C1000A0033467640082802D3112A009D8003874988868E2C0D991942008688002C8C8271080800E00000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-phenyl-6H-imidazo[1,5-a][1,4]benzodiazepine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-phenyl-6H-imidazo[1,5-a][1,4]benzodiazepine
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-phenyl-6H-imidazo[1,5-a][1,4]benzodiazepine
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-phenyl-6H-imidazo[1,5-a][1,4]benzodiazepine
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-phenyl-6H-imidazo[1,5-a][1,4]benzodiazepine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C17H13N3/c1-2-6-13(7-3-1)17-16-11-18-12-20(16)15-9-5-4-8-14(15)10-19-17/h1-9,11-12H,10H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
KJFSIVATHQJZNJ-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
259.110947
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C17H13N3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
259.30522
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1C2=CC=CC=C2N3C=NC=C3C(=N1)C4=CC=CC=C4
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1C2=CC=CC=C2N3C=NC=C3C(=N1)C4=CC=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
30.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
259.110947
20
0
0
0
0
0
0
0
1
1