Chemical ID: 7215252

CCOC(=O)c1c(c2c3nc(nn3cnc2s1)c4cccc(c4)Br)C
Chemical ID:
7215252
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(c2c3nc(nn3cnc2s1)c4cccc(c4)Br)C
InChi [?]:
InChI=1/C17H13BrN4O2S/c1-3-24-17(23)13-9(2)12-15-20-14(10-5-4-6-11(18)7-10)21-22(15)8-19-16(12)25-13/h4-8H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,20,19,21,23,14,7,18,22,8,6,11,9,16,4,24,15,10,12,13,5,3,17/rA:25nCCOCOCCCCNCNNCNCSCCCCCCBrC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s9s12;s13;d14;d8s15;s6s16;s11;s18;d19;s20;d21;d18s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13BrN4O2S
All Atoms:38
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:12.0774
Area:566.436
Solvation:-2.08351
Coulombic:-38.7897
Bond Count [?]
All:28
Single:19
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:417.281
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.47
LogP (Chemaxon):4.52

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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