Chemical ID: 7214868

CCOC(=O)c1c(c2c3nc(nn3cnc2s1)c4c(c(n(n4)C)C)Br)C
Chemical ID:
7214868
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(c2c3nc(nn3cnc2s1)c4c(c(n(n4)C)C)Br)C
InChi [?]:
InChI=1/C16H15BrN6O2S/c1-5-25-16(24)12-7(2)9-14-19-13(11-10(17)8(3)22(4)20-11)21-23(14)6-18-15(9)26-12/h6H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,24,23,2,14,7,20,8,19,18,6,11,9,16,4,25,15,10,22,12,21,13,5,3,17/rA:26nCCOCOCCCCNCNNCNCSCCCNNCCBrC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s9s12;s13;d14;d8s15;s6s16;s11;s18;d19;s20;d18s21;s21;s20;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H15BrN6O2S
All Atoms:41
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.7743
Area:582.331
Solvation:-2.78399
Coulombic:-41.7979
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:2.11
LogP (Chemaxon):3.21

Name Annotations

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Descriptor Annotations

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