Chemical ID: 5016497

Cc1ccc2c(c1)c3c([nH]2)C(NCC3)c4ccc(c(c4)OC)OCCc5ccccc5
Chemical ID:
5016497
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c3c([nH]2)C(NCC3)c4ccc(c(c4)OC)OCCc5ccccc5
InChi [?]:
InChI=1/C27H28N2O2/c1-18-8-10-23-22(16-18)21-12-14-28-26(27(21)29-23)20-9-11-24(25(17-20)30-2)31-15-13-19-6-4-3-5-7-19/h3-11,16-17,26,28-29H,12-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,29,28,30,27,31,3,16,4,17,14,25,13,24,7,20,2,26,15,8,6,5,18,19,11,9,12,10,21,23/E:(4,5)(6,7)/rA:31cCCCCCCCCCNCNCCCCCCCCOCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s9;s11;s12;s8s13;s11;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H28N2O2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:11.4321
Area:660.363
Solvation:-5.077
Coulombic:-37.1803
Bond Count [?]
All:35
Single:25
Double:10
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:412.523
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.9
LogP (Chemaxon):5.56

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