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Chemical ID: 3861717
Chemical ID:
3861717
Name [?]:
4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenol
SMILES [?]:
c1ccn2c(c1)nc(c2NC3CCCCC3)c4ccc(cc4)O
InChi [?]:
InChI=1/C19H21N3O/c23-16-11-9-14(10-12-16)18-19(20-15-6-2-1-3-7-15)22-13-5-4-8-17(22)21-18/h4-5,8-13,15,20,23H,1-3,6-7H2
InChi Info:
AuxInfo=1/0/N:14,13,15,1,2,12,16,6,18,22,19,21,3,17,11,20,5,8,9,10,7,4,23/E:(2,3)(6,7)(9,10)(11,12)/rA:23nCCCNCCNCCNCCCCCCCCCCCCO/rB:s1;d2;s3;s4;d1s5;d5;s7;s4d8;s9;s10;s11;s12;s13;s14;s11s15;s8;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N3O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.93547 |
Area: | 494.135 |
Solvation: | -2.4179 |
Coulombic: | -41.6399 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 307.39 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.5 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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