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Chemical ID: 4562962
Chemical ID:
4562962
Name [?]:
None
SMILES [?]:
CC1(CC2CC(C1)(CN2c3c4c(c5cc(ccc5[nH]4)OC)ncn3)C)C
InChi [?]:
InChI=1/C21H26N4O/c1-20(2)8-13-9-21(3,10-20)11-25(13)19-18-17(22-12-23-19)15-7-14(26-4)5-6-16(15)24-18/h5-7,12-13,24H,8-11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,25,21,16,17,14,3,5,7,8,23,4,15,13,18,12,11,10,2,6,22,24,19,9,20/E:(1,2)/rA:26cCCCCCCCCNCCCCCCCCCNOCNCNCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s4s8;s9;s10;d11;s12;s13;d14;s15;d16;d13s17;s11s18;s15;s20;s12;d22;d10s23;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N4O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.4326 |
Area: | 528.411 |
Solvation: | -2.77772 |
Coulombic: | -37.6126 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 350.457 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.97 |
LogP (Chemaxon): | 5.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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