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Chemical ID: 3861731
Chemical ID:
3861731
Name [?]:
4-(7-cyclohexylamino-4-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl)phenol
SMILES [?]:
Cc1ccc2nc(c(n2c1)NC3CCCCC3)c4ccc(cc4)O
InChi [?]:
InChI=1/C20H23N3O/c1-14-7-12-18-22-19(15-8-10-17(24)11-9-15)20(23(18)13-14)21-16-5-3-2-4-6-16/h7-13,16,21,24H,2-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,16,13,17,3,19,23,20,22,4,10,2,18,12,21,5,7,8,11,6,9,24/E:(3,4)(5,6)(8,9)(10,11)/rA:24nCCCCCNCCNCNCCCCCCCCCCCCO/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s13;s14;s15;s12s16;s7;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N3O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5735 |
Area: | 518.875 |
Solvation: | -2.39835 |
Coulombic: | -41.539 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 321.416 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.65 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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