Chemical ID: 3871009

CCOC(=O)CNc1c(nc2n1cc(cc2)Cl)c3ccc(cc3)OC
Chemical ID:
3871009
Name [?]:
ethyl 2-[[4-chloro-8-(4-methoxyphenyl)-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)OC
InChi [?]:
InChI=1/C18H18ClN3O3/c1-3-25-16(23)10-20-18-17(12-4-7-14(24-2)8-5-12)21-15-9-6-13(19)11-22(15)18/h4-9,11,20H,3,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,19,23,15,20,22,16,6,13,18,14,21,11,4,9,8,17,7,10,12,5,24,3/E:(4,5)(7,8)/rA:25nCCOCOCNCCNCNCCCCClCCCCCCOC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18ClN3O3
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.0133
Area:574.285
Solvation:-4.34385
Coulombic:-49.9107
Bond Count [?]
All:27
Single:19
Double:8
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:359.807
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.66
LogP (Chemaxon):3.12

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