Chemical ID: 3876012

CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3ccccc3O
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

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Descriptor Annotations

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