4510529
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4.9674
7.1885
7.9029
3.1551
2.6067
2.9639
5.8994
5.551
9.5027
9.1921
8.8349
7.5457
6.5672
8.2136
7.8564
6.2566
10.247
5.278
4.0212
4.9674
3.1551
2.2891
4.0212
2.2891
3.1551
11.1976
10.0408
4.9209
11.9419
10.7851
4.253
11.7356
3.2745
10.0921
9.3612
8.6036
9.2126
9.8059
6.2771
6.8704
5.2575
4.6642
2.7566
3.5537
1.6785
2.0771
2.0771
1.6785
6.092
11.3254
9.4515
4.3945
5.1521
12.5312
10.6573
4.7794
4.0218
12.1971
2
-3.2272
2.3906
-0.999
-0.4224
2.31
0.6152
1.2339
-2.4224
1.1082
0.1577
1.8525
0.6958
0.4896
-0.0485
1.6463
-0.4609
1.7761
-0.6672
-1.9224
-1.6177
-3.4224
-2.9224
-2.9224
-1.9224
-1.4224
1.4654
2.7546
1.0276
2.1332
3.4224
1.772
3.1118
1.5657
0.9156
2.1802
2.4278
-0.462
0.0704
-1.0806
-0.5483
-0.0475
-0.5798
-3.8974
-3.8974
-2.8148
-3.505
-1.3398
-2.0301
1.8232
0.8587
2.9472
0.7
0.4524
1.9406
4.0291
2.0996
2.3472
3.5258
2.1822
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
796
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B38000000000000000000000000000001600000003060C000000000005801C000001E00140800000D0CC19E04308C92D00200A903A4F24A008200002420002898A13C4CDA08263E8891928471C066B01888C94798CEE0EE80000000000000000000000000100000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[[1-(2,6-dioxo-4-phenyl-cyclohexylidene)-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propyl]amino]propanoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[[1-(2,6-dioxo-4-phenylcyclohexylidene)-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propyl]amino]propanoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[[1-(2,6-dioxo-4-phenylcyclohexylidene)-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propyl]amino]propanoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[[1-[2,6-bis(oxidanylidene)-4-phenyl-cyclohexylidene]-3-(4-oxidanylidene-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propyl]amino]propanoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[[1-(2,6-diketo-4-phenyl-cyclohexylidene)-3-(4-keto-6,7-dihydro-5H-indoxazen-3-yl)propyl]amino]propionic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C25H26N2O6/c28-19-7-4-8-22-25(19)18(27-33-22)10-9-17(26-12-11-23(31)32)24-20(29)13-16(14-21(24)30)15-5-2-1-3-6-15/h1-3,5-6,16,26H,4,7-14H2,(H,31,32)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
MQBNCXKZRVBANC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
450.179087
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C25H26N2O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
450.48374
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CC2=C(C(=O)C1)C(=NO2)CCC(=C3C(=O)CC(CC3=O)C4=CC=CC=C4)NCCC(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CC2=C(C(=O)C1)C(=NO2)CCC(=C3C(=O)CC(CC3=O)C4=CC=CC=C4)NCCC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
127
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
450.179087
33
0
0
0
0
0
0
0
1
26