4844594
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-1
9
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5
255
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5.4641
2
2.866
3.732
8.8712
7.1962
8.0622
4.5981
2.866
7.1962
6.3301
4.0981
5.0981
5.4071
3.7891
4.5981
3.732
5.4641
3.732
5.4641
4.5981
4.5981
5.4641
8.0622
6.3301
8.0622
7.1962
7.2532
7.5622
8.5622
5.7045
5.0333
4.1629
3.4916
5.7171
5.9735
3.2227
3.4791
6.001
3.1951
6.001
4.8535
5.252
8.6728
8.2742
6.6592
5.7932
6.6635
7.1978
8.9266
0.5
3.5
5
0.5
-5.5878
-0.5
-2
5
4
-3.5
-2
6.5388
6.5388
5.5878
5.5878
4
3.5
3.5
2.5
2.5
2
1
-0.5
-4
-1
-5
-2.5
-5.5878
-6.5388
-6.5388
6.6678
7.1554
7.1554
6.6678
5.0508
5.84
5.84
5.0508
3.81
2.19
2.19
-0.3923
-1.0826
-4.1077
-3.4174
-3.81
-2.31
-5.3962
-7.0404
-7.0404
8
8
8
8
8
8
8
8
8
8
8
5
5
16
16
17
18
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20
26
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26
30
17
18
19
20
21
21
28
29
30
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
647
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
8
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
00000371E07BB80000000000000000000000000000016240000030000000000000000001C000001E00140000000C0CE1980631CC83D044408902ADD2DB02820800252200288881CE7CCA8E6632C4B5BF973928ECD7B3D8E987BCD9239E08000040000000201000008000000040000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-(2-furylmethylcarbamoylamino)-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-[[(2-furanylmethylamino)-oxomethyl]amino]-2-oxoethyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-(furan-2-ylmethylcarbamoylamino)-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-nitro-4-pyrrolidino-benzoic acid [2-(2-furfurylcarbamoylamino)-2-keto-ethyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C19H20N4O7/c24-17(21-19(26)20-11-14-4-3-9-29-14)12-30-18(25)13-5-6-15(16(10-13)23(27)28)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8,11-12H2,(H2,20,21,24,26)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
DBXJWCSEOGWQOF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
416.133199
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C19H20N4O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
416.3847
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC(=O)NCC3=CC=CO3)[N+](=O)[O-]
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC(=O)NCC3=CC=CO3)[N+](=O)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
147
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
416.133199
30
0
0
0
0
0
0
0
1
5