9661187
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7
-1
8
18
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20
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255
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4.5981
2.866
6.3301
6.3301
6.3301
4.5981
6.3301
7.1962
8.0622
9.7942
4.5981
5.4641
3.732
5.4641
5.4641
5.4641
3.732
6.3301
4.5981
7.1962
2
7.1962
7.1962
8.0622
8.9282
8.9282
9.7942
5.252
4.8535
4.0611
6.001
3.1951
6.8862
7.7331
7.5062
1.69
1.4631
2.31
7.7331
7.5062
7.7331
6.8862
8.9282
8.9282
10.3312
-5.25
-2.25
-4.25
-1.25
3.75
-1.25
1.75
2.25
4.75
3.75
-2.25
0.25
-2.75
-2.75
-0.75
-3.75
-3.75
0.75
-4.25
0.25
-2.75
-3.75
3.25
3.75
3.25
5.25
4.75
0.8326
0.1423
-0.94
-2.44
-4.06
-0.2869
-0.06
0.7869
-2.2131
-3.06
-3.2869
1.94
-4.2869
-3.44
-3.2131
2.63
5.87
5.06
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
547
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07BB8000400000000000000000000000000000000003C400000000000000001C000001E0218000000080EC196263EC692EA1400A801357754009288243737601AD801BF7FC80E667BC5F2BB9530A866DC19D8E8C7D050030001004003000018000200800600003000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(E)-[3-(4-chloro-2,5-dimethoxy-anilino)-1-methyl-3-oxo-propylidene]amino]pyrazine-2-carboxamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(E)-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]-2-pyrazinecarboxamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(E)-[4-(4-chloro-2,5-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(E)-[4-[(4-chloranyl-2,5-dimethoxy-phenyl)amino]-4-oxidanylidene-butan-2-ylidene]amino]pyrazine-2-carboxamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(E)-[3-(4-chloro-2,5-dimethoxy-anilino)-3-keto-1-methyl-propylidene]amino]pyrazinamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C17H18ClN5O4/c1-10(22-23-17(25)13-9-19-4-5-20-13)6-16(24)21-12-8-14(26-2)11(18)7-15(12)27-3/h4-5,7-9H,6H2,1-3H3,(H,21,24)(H,23,25)/b22-10+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
FFUNIDXQXRBHKH-LSHDLFTRSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
391.104732
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C17H18ClN5O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
391.80892
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=NNC(=O)C1=NC=CN=C1)CC(=O)NC2=CC(=C(C=C2OC)Cl)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C/C(=N\NC(=O)C1=NC=CN=C1)/CC(=O)NC2=CC(=C(C=C2OC)Cl)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
115
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
391.104732
27
0
0
0
1
1
0
0
1
10