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Chemical ID: 3871009
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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