Chemical ID: 6844494

CCOc1c(cc(cc1Br)C2C3=C(CCCC3=O)Nc4n2nnn4)OC
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

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Descriptor Annotations

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