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Chemical ID: 3918422
Chemical ID:
3918422
Name [?]:
4-(4-methyl-9-phenethylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenol
SMILES [?]:
Cc1ccn2c(c1)nc(c2NCCc3ccccc3)c4ccc(cc4)O
InChi [?]:
InChI=1/C22H21N3O/c1-16-12-14-25-20(15-16)24-21(18-7-9-19(26)10-8-18)22(25)23-13-11-17-5-3-2-4-6-17/h2-10,12,14-15,23,26H,11,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,15,19,21,25,22,24,13,3,12,4,7,2,14,20,23,6,9,10,11,8,5,26/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCCCCNCCNCCNCCCCCCCCCCCCCCO/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s9;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.371 |
Area: | 566.784 |
Solvation: | -2.7986 |
Coulombic: | -42.3652 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 343.422 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.9 |
LogP (Chemaxon): | 5.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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