Chemical ID: 7090650

c1ccc(cc1)c2c(n3ccccc3n2)CN4CCC(CC4)C(=O)O
Chemical ID:
7090650
Name [?]:
1-[(8-phenyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl)methyl]piperidine-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2c(n3ccccc3n2)CN4CCC(CC4)C(=O)O
InChi [?]:
InChI=1/C20H21N3O2/c24-20(25)16-9-12-22(13-10-16)14-17-19(15-6-2-1-3-7-15)21-18-8-4-5-11-23(17)18/h1-8,11,16H,9-10,12-14H2,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,11,3,5,13,19,21,10,18,22,16,4,20,8,14,7,23,15,17,9,24,25/E:(2,3)(6,7)(9,10)(12,13)(24,25)/rA:25nCCCCCCCCNCCCCCNCNCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s8;s16;s17;s18;s19;s20;s17s21;s20;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21N3O2
All Atoms:46
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:9.91881
Area:525.657
Solvation:-3.22262
Coulombic:-43.9516
Bond Count [?]
All:28
Single:20
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:335.4
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.62
LogP (Chemaxon):0.39

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue