5493381
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255
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6.9654
2.181
3.8041
5.5361
4.6701
3.8611
5.1701
5.4791
4.1701
4.6701
6.4302
3.5823
3.8041
5.5361
7.1733
6.6381
2.5878
3.989
3.8041
5.5361
4.6701
8.1244
7.5891
2
3.4013
8.3323
2.4067
4.6701
3.2714
5.5345
3.2671
6.073
6.1773
4.6056
3.2671
6.073
8.5851
7.718
1.3834
3.6534
8.9219
2.0423
3.8041
2.4508
1.8546
-3.9752
-3.9752
0.5248
1.1126
2.0636
1.1126
2.0636
-0.4752
0.8036
2.8726
-0.9752
-0.9752
1.4727
-0.1746
2.7681
3.7862
-1.9752
-1.9752
-2.4752
1.1637
-0.4836
3.5771
4.5952
0.1855
4.4907
-3.4752
0.921
2.5652
-0.6652
-0.6652
-0.5895
3.851
-2.2852
-2.2852
1.5785
-1.0901
3.5123
5.1616
-0.0061
4.9923
-4.5952
8
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
912
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C07B3800000000000000000000000000000160000000304080000000000000010000001E00180800000C0C81980031C882E202008802A4D248008204002502001CA801006CC8882632C095918471087CC00348D9E798D9239E08000000000000001000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[(3Z,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[(3Z,5E)-3,5-bis(6-oxo-1-cyclohexa-2,4-dienylidene)-1,2,4-triazolidin-1-yl]benzoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[(3Z,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[(3Z,5E)-3,5-bis(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[(3Z,5E)-3,5-bis(6-ketocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,22-23H,(H,27,28)/b19-15-,20-16+
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
FMSOAWSKCWYLBB-VBGLAJCLSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
373.106256
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C21H15N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
373.3615
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC(=C2NC(=C3C=CC=CC3=O)N(N2)C4=CC=C(C=C4)C(=O)O)C(=O)C=C1
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=C/C(=C/2\N/C(=C\3/C=CC=CC3=O)/N(N2)C4=CC=C(C=C4)C(=O)O)/C(=O)C=C1
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
98.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
373.106256
28
0
0
0
2
2
0
0
1
23