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Chemical ID: 3918417
Chemical ID:
3918417
Name [?]:
4-[7-(1,1-dimethylpropylamino)-3-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl]phenol
SMILES [?]:
CCC(C)(C)Nc1c(nc2n1ccc(c2)C)c3ccc(cc3)O
InChi [?]:
InChI=1/C19H23N3O/c1-5-19(3,4)21-18-17(14-6-8-15(23)9-7-14)20-16-12-13(2)10-11-22(16)18/h6-12,21,23H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,16,4,5,2,18,22,19,21,13,12,15,14,17,20,10,8,7,3,9,6,11,23/E:(3,4)(6,7)(8,9)/rA:23nCCCCCNCCNCNCCCCCCCCCCCO/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;s7s10;s11;d12;s13;s10d14;s14;s8;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23N3O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.86921 |
Area: | 496.287 |
Solvation: | -2.53797 |
Coulombic: | -41.0001 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 309.406 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.69 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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