73990
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2
6.4409
2.7795
4.6102
4.6102
3.7442
5.4762
5.4762
3.7442
4.6263
4.5941
3.7282
5.4922
5.5034
3.717
2.8342
6.3862
6.3357
2.8847
3.7543
5.4661
2.8262
6.3943
6.3491
2.8713
5.5535
4.6731
3.6669
4.5473
2.824
6.3964
4.7254
4.495
2.8512
6.3692
3.8083
5.4121
2.3009
6.9195
6.8703
2.3501
2.288
6.9324
6.8921
2.3284
2.2807
6.9397
5.2755
3.9449
6.8969
3.831
5.3894
-5.7726
-3.9994
4.0126
-0.9934
1.0066
-0.4934
0.5066
-0.4934
0.5066
-2.0349
2.0482
-2.5626
2.5759
-2.4976
2.5109
-1.0002
1.0135
-0.9881
1.0014
-3.6041
3.6174
-2.0418
2.0551
-1.9798
1.993
-3.5382
-4.0952
3.5515
4.1085
-4.1629
4.1762
-5.1791
5.1924
-5.2477
5.261
-5.7593
5.7726
-0.684
0.6973
-0.6742
0.6874
-2.3497
2.363
-2.2791
2.2924
-3.8643
3.8776
-5.465
5.4783
5.5864
-6.3788
6.3921
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
990
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07C30000010000000000000000000000000000000003060C1830000000000C15400001A0040000001AC048098003000C00000008802A05200000200002400040888010000E8082032801510802100208000088B970888C08EC2000210001000008400042000200000000000000000
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-bromoisoviolanthrone
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C34H15BrO2/c35-16-5-6-25-28(15-16)23-10-9-20-21-11-13-26-31-18(17-3-1-2-4-24(17)33(26)36)7-8-19(29(21)31)22-12-14-27(34(25)37)32(23)30(20)22/h1-15H
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
JYNGSWOTISMOGI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
8.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
534.025542
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C34H15BrO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
535.3857
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C6=CC=C7C8=C(C=CC5=C68)C9=C(C7=O)C=CC(=C9)Br)C2=O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C6=CC=C7C8=C(C=CC5=C68)C9=C(C7=O)C=CC(=C9)Br)C2=O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
34.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
534.025542
37
0
0
0
0
0
0
0
1
1