Chemical ID: 5929691

CCCC(=O)Oc1ccccc1c2c(n3ccc(cc3n2)C)NCc4ccccc4
Chemical ID:
5929691
Name [?]:
[2-(9-benzylamino-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] butanoate
SMILES [?]:
CCCC(=O)Oc1ccccc1c2c(n3ccc(cc3n2)C)NCc4ccccc4
InChi [?]:
InChI=1/C25H25N3O2/c1-3-9-23(29)30-21-13-8-7-12-20(21)24-25(26-17-19-10-5-4-6-11-19)28-15-14-18(2)16-22(28)27-24/h4-8,10-16,26H,3,9,17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,28,27,29,10,9,3,26,30,11,8,17,16,19,24,18,25,12,7,20,4,13,14,23,21,15,5,6/E:(5,6)(10,11)/rA:30nCCCCOOCCCCCCCCNCCCCCNCNCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;d13;s14;s15;d16;s17;d18;s15s19;s13d20;s18;s14;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H25N3O2
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:13.0098
Area:639.097
Solvation:-2.9676
Coulombic:-44.4559
Bond Count [?]
All:33
Single:22
Double:11
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:399.485
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.75
LogP (Chemaxon):5.71

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