Chemical ID: 3871010

CCOC(=O)CNc1c(nc2n1cc(cc2)Cl)c3ccc(cc3)N(C)C
Chemical ID:
3871010
Name [?]:
ethyl 2-[[4-chloro-8-(4-dimethylaminophenyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]amino]acetate
SMILES [?]:
CCOC(=O)CNc1c(nc2n1cc(cc2)Cl)c3ccc(cc3)N(C)C
InChi [?]:
InChI=1/C19H21ClN4O2/c1-4-26-17(25)11-21-19-18(13-5-8-15(9-6-13)23(2)3)22-16-10-7-14(20)12-24(16)19/h5-10,12,21H,4,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,26,2,19,23,15,20,22,16,6,13,18,14,21,11,4,9,8,17,7,10,24,12,5,3/E:(2,3)(5,6)(8,9)/rA:26nCCOCOCNCCNCNCCCCClCCCCCCNCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s14;s9;s18;d19;s20;d21;d18s22;s21;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H21ClN4O2
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.4427
Area:600.484
Solvation:-3.56938
Coulombic:-48.93
Bond Count [?]
All:28
Single:20
Double:8
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:372.849
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.96
LogP (Chemaxon):3.64

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