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Chemical ID: 5927259
Chemical ID:
5927259
Name [?]:
ethyl 2-[[4-bromo-8-(p-tolyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]amino]acetate
SMILES [?]:
CCOC(=O)CNc1c(nc2n1cc(cc2)Br)c3ccc(cc3)C
InChi [?]:
InChI=1/C18H18BrN3O2/c1-3-24-16(23)10-20-18-17(13-6-4-12(2)5-7-13)21-15-9-8-14(19)11-22(15)18/h4-9,11,20H,3,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,20,22,19,23,15,16,6,13,21,18,14,11,4,9,8,17,7,10,12,5,3/E:(4,5)(6,7)/rA:24nCCOCOCNCCNCNCCCCBrCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s14;s9;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18BrN3O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9192 |
Area: | 555.942 |
Solvation: | -2.97937 |
Coulombic: | -43.2153 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 388.259 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.36 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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