69253023
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255
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6.3301
7.1962
5.4641
8.9282
5.4641
4.5981
3.732
6.3301
8.0622
9.7942
3.732
2.866
8.9282
9.7942
8.0622
2.866
2
10.6882
10.6882
2
11.5942
11.5942
6.001
4.9966
4.1996
7.1962
6.001
4.9272
4.269
2.866
8.9282
7.5252
10.681
2.866
1.4631
10.681
1.4631
12.13
12.13
1.2327
-0.2673
-1.2673
1.7327
-0.2673
0.2327
-0.2673
0.2327
0.2327
0.2327
-1.2673
0.2327
-0.2673
1.2327
1.2327
-1.7673
-0.2673
-0.302
1.7673
-1.2673
0.2119
1.2535
-0.5773
0.7076
0.7076
-0.8873
-1.5773
-1.5773
-1.5773
0.8527
-0.8873
1.5427
-0.922
-2.3873
0.0427
2.3873
-1.5773
-0.1002
1.5656
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
367
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B20000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C28C19E043CC0F2C81000A8033577540082802031122008D8A1B874980860F2C09191942008609400C8C8071888808E00000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R)-2-amino-3-phenyl-N-(3-quinolyl)propanamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R)-2-amino-3-phenyl-N-(3-quinolinyl)propanamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R)-2-amino-3-phenyl-N-quinolin-3-ylpropanamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R)-2-azanyl-3-phenyl-N-quinolin-3-yl-propanamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R)-2-amino-3-phenyl-N-(3-quinolyl)propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H17N3O/c19-16(10-13-6-2-1-3-7-13)18(22)21-15-11-14-8-4-5-9-17(14)20-12-15/h1-9,11-12,16H,10,19H2,(H,21,22)/t16-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
BUROFBSKYVBNLJ-MRXNPFEDSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
291.137162
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H17N3O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
291.34708
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)CC(C(=O)NC2=CC3=CC=CC=C3N=C2)N
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)C[C@H](C(=O)NC2=CC3=CC=CC=C3N=C2)N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
68
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
291.137162
22
1
1
0
0
0
0
0
1
5