2619155
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6
-1
11
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255
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7.1962
10.6603
10.6603
8.0622
5.4641
2
3.732
9.7942
9.7942
4.5981
2.866
11.5263
11.5263
10.6603
8.9282
10.6603
12.4202
12.4202
3.732
3.732
8.0622
13.3263
13.3263
2.866
2.866
6.3301
4.5981
2
5.4641
2
8.5297
9.3267
9.2573
12.4131
12.4131
13.862
13.862
4.5981
2.866
6.7287
5.9316
4.2881
5.135
4.9081
1.4631
1.4631
0
-1
3
1.5
-1
-3
-3
0.5
1.5
0.5
-2.5
0.5
1.5
0
0
2
-0.0347
2.0347
-1
0
0.5
0.4792
1.5208
-1.5
0.5
0.5
-1.5
-1
0
0
-0.4749
-0.4749
1.81
-0.6546
2.6546
0.1671
1.8329
1.12
1.12
0.9749
0.9749
-2.0369
-1.81
-0.9631
-1.31
0.31
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30
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
722
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07BB8000000000000000000000000000000000000003C6080000000000000B14000001E001C0000000C08E1980632C882F24400890225D25B028200002502003AA801C864CA0A2032C0D5F5872108609600D8C9871D88808E80000000041200000000000008240000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-(2-methyl-3-nitro-anilino)-2-oxo-ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(1,4-dioxo-3H-phthalazin-2-yl)acetic acid [2-(2-methyl-3-nitroanilino)-2-oxoethyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-[(2-methyl-3-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 2-[1,4-bis(oxidanylidene)-3H-phthalazin-2-yl]ethanoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(1,4-diketo-3H-phthalazin-2-yl)acetic acid [2-keto-2-(2-methyl-3-nitro-anilino)ethyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C19H16N4O7/c1-11-14(7-4-8-15(11)23(28)29)20-16(24)10-30-17(25)9-22-19(27)13-6-3-2-5-12(13)18(26)21-22/h2-8H,9-10H2,1H3,(H,20,24)(H,21,26)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
IYFNVRCGBHATTI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
412.101899
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C19H16N4O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
412.35294
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C=CC=C1[N+](=O)[O-])NC(=O)COC(=O)CN2C(=O)C3=CC=CC=C3C(=O)N2
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C=CC=C1[N+](=O)[O-])NC(=O)COC(=O)CN2C(=O)C3=CC=CC=C3C(=O)N2
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
151
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
412.101899
30
0
0
0
0
0
0
0
1
6