Chemical ID: 6746563

COc1cc2c(cc1OC)C3=C(C[NH+](CN3CC2)C4CCCCC4)C#N
Chemical ID:
6746563
Name [?]:
None
SMILES [?]:
COc1cc2c(cc1OC)C3=C(C[NH+](CN3CC2)C4CCCCC4)C#N
InChi [?]:
InChI=1/C21H27N3O2/c1-25-19-10-15-8-9-23-14-24(17-6-4-3-5-7-17)13-16(12-22)21(23)18(15)11-20(19)26-2/h10-11,17H,3-9,13-14H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,22,21,23,20,24,18,17,4,7,25,13,15,5,12,19,6,3,8,11,26,16,14,2,9/E:(4,5)(6,7)/rA:26cCOCCCCCCOCCCCN+CNCCCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;s14;s11s15;s16;s5s17;s14;s19;s20;s21;s22;s19s23;s12;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H28N3O2+
All Atoms:54
Heavy Atoms:26
Chiral Atoms:2
ZAP Information [?]
Total:-22.5397
Area:534.713
Solvation:-35.9076
Coulombic:10.2673
Bond Count [?]
All:29
Single:24
Double:4
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:354.466
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.38
LogP (Chemaxon):2.49

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