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Chemical ID: 6844494
Chemical ID:
6844494
Name [?]:
None
SMILES [?]:
CCOc1c(cc(cc1Br)C2C3=C(CCCC3=O)Nc4n2nnn4)OC
InChi [?]:
InChI=1/C17H18BrN5O3/c1-3-26-16-10(18)7-9(8-13(16)25-2)15-14-11(5-4-6-12(14)24)19-17-20-21-22-23(15)17/h7-8,15H,3-6H2,1-2H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,26,2,15,14,16,8,6,7,9,13,17,5,12,11,4,20,10,19,24,23,22,21,18,25,3/rA:26cCCOCCCCCCBrCCCCCCCONCNNNNOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;s11;d12;s13;s14;s15;s12s16;d17;s13;s19;s11s20;s21;d22;d20s23;s5;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18BrN5O3 |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.44562 |
Area: | 538.18 |
Solvation: | -5.00887 |
Coulombic: | -39.443 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 420.261 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.59 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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