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Chemical ID: 4706124
Chemical ID:
4706124
Name [?]:
None
SMILES [?]:
Cc1ccc(c(c1)CN2c3cc(ccc3N4CCCC4C2=O)C#N)C
InChi [?]:
InChI=1/C21H21N3O/c1-14-5-6-15(2)17(10-14)13-24-20-11-16(12-22)7-8-18(20)23-9-3-4-19(23)21(24)25/h5-8,10-11,19H,3-4,9,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,18,19,3,4,13,14,17,7,11,23,8,2,5,12,6,15,20,10,21,24,16,9,22/rA:25cCCCCCCCCNCCCCCCNCCCCCOCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s17;s18;s16s19;s9s20;d21;s12;t23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.7669 |
Area: | 530.471 |
Solvation: | -2.49484 |
Coulombic: | -28.0581 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 331.411 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.0 |
LogP (Chemaxon): | 4.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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