Chemical ID: 7214867

CCOC(=O)c1c(c2c3nc(nn3cnc2s1)c4c(c(nn4C)C)Br)C
Chemical ID:
7214867
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(c2c3nc(nn3cnc2s1)c4c(c(nn4C)C)Br)C
InChi [?]:
InChI=1/C16H15BrN6O2S/c1-5-25-16(24)12-7(2)9-14-19-13(11-10(17)8(3)20-22(11)4)21-23(14)6-18-15(9)26-12/h6H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,24,23,2,14,7,20,8,19,18,6,11,9,16,4,25,15,10,21,12,22,13,5,3,17/rA:26nCCOCOCCCCNCNNCNCSCCCNNCCBrC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s9s12;s13;d14;d8s15;s6s16;s11;d18;s19;d20;s18s21;s22;s20;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H15BrN6O2S
All Atoms:41
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.5097
Area:570.41
Solvation:-2.75053
Coulombic:-41.7152
Bond Count [?]
All:29
Single:21
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:435.3
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.12
LogP (Chemaxon):2.73

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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