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Chemical ID: 3861743
Chemical ID:
3861743
Name [?]:
4-(9-cyclohexylamino-5-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenol
SMILES [?]:
Cc1cccn2c1nc(c2NC3CCCCC3)c4ccc(cc4)O
InChi [?]:
InChI=1/C20H23N3O/c1-14-6-5-13-23-19(14)22-18(15-9-11-17(24)12-10-15)20(23)21-16-7-3-2-4-8-16/h5-6,9-13,16,21,24H,2-4,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,16,4,3,13,17,19,23,20,22,5,2,18,12,21,9,7,10,11,8,6,24/E:(3,4)(7,8)(9,10)(11,12)/rA:24nCCCCCNCNCCNCCCCCCCCCCCCO/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;s11;s12;s13;s14;s15;s12s16;s9;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: | 10.5688 |
Area: | 516.932 |
Solvation: | -2.35449 |
Coulombic: | -41.7179 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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