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Chemical ID: 3876012
Chemical ID:
3876012
Name [?]:
2-[7-(1,1,3,3-tetramethylbutylamino)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl]phenol
SMILES [?]:
CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3ccccc3O
InChi [?]:
InChI=1/C21H27N3O/c1-20(2,3)14-21(4,5)23-19-18(15-10-6-7-11-16(15)25)22-17-12-8-9-13-24(17)19/h6-13,23,25H,14H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,21,22,17,16,20,23,18,15,5,19,24,13,11,10,2,6,12,9,14,25/E:(1,2,3)(4,5)/rA:25nCCCCCCCCNCCNCNCCCCCCCCCCO/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;d10;s11;d12;s10s13;s14;d15;s16;s13d17;s11;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N3O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.8765 |
Area: | 492.461 |
Solvation: | -2.43504 |
Coulombic: | -41.8782 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 337.459 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 6.02 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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