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Chemical ID: 4559050
Chemical ID:
4559050
Name [?]:
None
SMILES [?]:
CC1(c2ccccc2N(C13C=Nc4c5cccnc5ccc4O3)C)C
InChi [?]:
InChI=1/C21H19N3O/c1-20(2)15-8-4-5-9-17(15)24(3)21(20)13-23-19-14-7-6-12-22-16(14)10-11-18(19)25-21/h4-13H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,24,5,6,16,15,4,7,20,21,17,11,14,3,19,8,22,13,2,10,18,12,9,23/E:(1,2)/rA:25cCCCCCCCCNCCNCCCCCNCCCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2s9;s10;d11;s12;s13;s14;d15;s16;d17;d14s18;s19;d20;d13s21;s10s22;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N3O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.52792 |
Area: | 482.021 |
Solvation: | -2.5226 |
Coulombic: | -28.4775 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 329.395 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.76 |
LogP (Chemaxon): | 5.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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