9592244
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9.0484
8.3764
6.6962
7.0772
4.8717
6.0567
12.3471
13.3616
11.6751
12.0417
10.6978
10.3924
14.0675
11.0644
13.7494
12.7297
14.0943
13.1386
9.4151
10.0258
7.3991
5.6808
5.3717
4.3717
4.0627
3.6868
3.0473
2.6663
2.3444
2
12.6004
12.1996
11.4406
10.9573
9.8212
14.6168
14.4448
10.5399
11.2989
13.7703
14.3635
12.5336
14.5162
14.5486
13.6724
13.743
13.0004
12.5342
9.2838
8.8091
9.5463
10.2151
8.5658
4.8717
3.8852
2.8626
1.7384
1.5376
1.5869
2.4623
0.2595
1.0001
1.5571
-0.2023
1.9126
-0.411
-0.7983
-0.5621
-0.0577
-1.7505
-0.2694
-1.2216
-1.3281
-1.9622
-2.32
-2.5326
0.1184
0.4127
-1.4333
0.4712
0.7884
1.3248
0.3738
0.3738
1.3248
-0.411
1.5571
-0.2023
0.7884
-0.948
0.0131
0.2729
0.5162
0.54
-0.5921
-1.6156
-0.8361
-2.2928
-2.5361
-2.9396
-2.4055
-3.1208
-0.3359
0.5403
0.5727
0.551
1.0171
0.2745
-0.8274
-1.5646
-2.0393
1.0616
1.5904
2.5326
-0.9984
2.1489
0.9196
-0.5349
-1.4103
-1.3611
8
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8
8
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8
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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
687
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B80000000000000000000000000000001600000003C608100000000005881FE00001C00180000000F08C11F0433F0FEEB9000A2033663640092842FA112A01D99203074988868E2C0D9D194A408789802C8C8271080C00F88000200000200009000040000240000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-methyl-N-[(E)-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)methyleneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-methyl-N-[(E)-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-methyl-N-[(E)-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-methyl-N-[(E)-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(8-methyl-5H-[1,2,4]triazin[5,6-b]indol-3-yl)-[(E)-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)methyleneamino]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C24H30N6/c1-14-7-8-20-18(10-14)21-22(26-20)27-23(30-28-21)29-25-13-17-12-19-16(11-15(17)2)6-5-9-24(19,3)4/h6-8,10,13,15,17,19H,5,9,11-12H2,1-4H3,(H2,26,27,29,30)/b25-13+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
QYIMABHCVGWZOK-DHRITJCHSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
402.253195
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C24H30N6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
402.5352
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1CC2=CCCC(C2CC1C=NNC3=NC4=C(C5=C(N4)C=CC(=C5)C)N=N3)(C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1CC2=CCCC(C2CC1/C=N/NC3=NC4=C(C5=C(N4)C=CC(=C5)C)N=N3)(C)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
78.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
402.253195
30
3
0
3
1
1
0
0
1
53