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Chemical ID: 6746563
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
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Experimental Annotations
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Descriptor Annotations
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