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Chemical ID: 3861733
Chemical ID:
3861733
Name [?]:
5-(7-cyclohexylamino-4-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl)-2-methoxy-phenol
SMILES [?]:
Cc1ccc2nc(c(n2c1)NC3CCCCC3)c4ccc(c(c4)O)OC
InChi [?]:
InChI=1/C21H25N3O2/c1-14-8-11-19-23-20(15-9-10-18(26-2)17(25)12-15)21(24(19)13-14)22-16-6-4-3-5-7-16/h8-13,16,22,25H,3-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,15,14,16,13,17,3,19,20,4,23,10,2,18,12,22,21,5,7,8,11,6,9,24,25/E:(4,5)(6,7)/rA:26nCCCCCNCCNCNCCCCCCCCCCCCOOC/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s13;s14;s15;s12s16;s7;s18;d19;s20;d21;d18s22;s22;s21;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.85545 |
Area: | 554.557 |
Solvation: | -4.00848 |
Coulombic: | -48.11 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 351.442 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.56 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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