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Chemical ID: 7221577
Chemical ID:
7221577
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3nc(nn3cn2)c4ccccc4Br
InChi [?]:
InChI=1/C15H9BrN4/c16-12-7-3-1-5-10(12)14-18-15-11-6-2-4-8-13(11)17-9-20(15)19-14/h1-9H
InChi Info:
AuxInfo=1/0/N:16,1,17,2,15,6,18,3,12,14,5,19,4,9,7,20,13,8,10,11/rA:20nCCCCCCCNCNNCNCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s4d12;s9;s14;d15;s16;d17;d14s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H9BrN4 |
All Atoms: | 29 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.60378 |
Area: | 442.739 |
Solvation: | -1.46469 |
Coulombic: | -20.0514 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 325.163 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.03 |
LogP (Chemaxon): | 4.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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