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Chemical ID: 3871010
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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