2923095
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6
1
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3
-1
6
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8
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15
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255
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4.5981
5.4641
5.4641
7.1962
3.732
6.3301
7.1962
5.4641
6.3301
5.4641
7.1962
6.3301
5.4641
7.1962
6.3301
3.732
2.866
3.732
2
2.866
2
4.5981
4.9272
7.7331
4.9272
7.7331
2.866
4.269
1.4631
2.866
1.4631
7.1962
7.7331
2.75
1.25
-4.75
-4.75
1.25
-4.25
0.25
0.25
-1.25
-1.75
-1.75
-3.25
-2.75
-2.75
-0.25
3.25
2.75
4.25
3.25
4.75
4.25
1.75
-1.44
-1.44
-3.06
-3.06
2.13
4.56
2.94
5.37
4.56
0.87
-0.06
1
8
8
8
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12
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15
10
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21
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
421
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C0733800000000000000000000000000000000000000306000000000000000014000001E00140000000C0C81980031CE80504400A90226626B00820800202200288800266C9A1C26A284B19B80322064C0110CE80790C0000E08000000000000001000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[[amino-(4-nitrophenyl)methylene]amino] phenyl carbonate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
carbonic acid [[amino-(4-nitrophenyl)methylidene]amino] phenyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[[amino-(4-nitrophenyl)methylidene]amino] phenyl carbonate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[[azanyl-(4-nitrophenyl)methylidene]amino] phenyl carbonate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
carbonic acid [[amino-(4-nitrophenyl)methylene]amino] phenyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C14H11N3O5/c15-13(10-6-8-11(9-7-10)17(19)20)16-22-14(18)21-12-4-2-1-3-5-12/h1-9H,(H2,15,16)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
IRFQHCAHZRZYQF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
301.06987
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C14H11N3O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
301.25424
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)OC(=O)ON=C(C2=CC=C(C=C2)[N+](=O)[O-])N
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)OC(=O)ON=C(C2=CC=C(C=C2)[N+](=O)[O-])N
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
120
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
301.06987
22
0
0
0
1
0
1
0
1
2