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Chemical ID: 7729434
Chemical ID:
7729434
Name [?]:
None
SMILES [?]:
c1cc(cnc1)Cn2cnc3c(c2=O)nnn3c4ccc(cc4)Br
InChi [?]:
InChI=1/C16H11BrN6O/c17-12-3-5-13(6-4-12)23-15-14(20-21-23)16(24)22(10-19-15)9-11-2-1-7-18-8-11/h1-8,10H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,20,22,19,23,6,4,7,9,3,21,18,12,11,13,24,5,10,15,16,8,17,14/E:(3,4)(5,6)/rA:24nCCCCNCCNCNCCCONNNCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;d9;s10;d11;s8s12;d13;s12;d15;s11s16;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11BrN6O |
All Atoms: | 35 |
Heavy Atoms: | 24 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.045 |
Area: | 521.072 |
Solvation: | -2.9818 |
Coulombic: | -32.9913 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 1.72 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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