Chemical ID: 5928079

CC(C)(C)Nc1c(nc2n1cc(cc2)Cl)c3ccc(c(c3)OC)OC
Chemical ID:
5928079
Name [?]:
4-chloro-8-(3,4-dimethoxyphenyl)-N-tert-butyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
CC(C)(C)Nc1c(nc2n1cc(cc2)Cl)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C19H22ClN3O2/c1-19(2,3)22-18-17(21-16-9-7-13(20)11-23(16)18)12-6-8-14(24-4)15(10-12)25-5/h6-11,22H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,25,23,17,13,18,14,21,11,16,12,19,20,9,7,6,2,15,8,5,10,24,22/E:(1,2,3)/rA:25nCCCCNCCNCNCCCCClCCCCCCOCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;s6s9;s10;d11;s12;s9d13;s12;s7;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H22ClN3O2
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:8.58576
Area:538.184
Solvation:-4.86885
Coulombic:-38.4734
Bond Count [?]
All:27
Single:20
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:359.85
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.48
LogP (Chemaxon):3.79

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