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Chemical ID: 7344096
Chemical ID:
7344096
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1)[nH]c3c2CCNC34c5cc(ccc5NC4=O)Br
InChi [?]:
InChI=1/C19H16BrN3O2/c1-25-11-3-4-12-13-6-7-21-19(17(13)22-16(12)9-11)14-8-10(20)2-5-15(14)23-18(19)24/h2-5,8-9,21-22H,6-7H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,19,4,5,20,12,13,17,8,18,3,6,11,16,21,7,10,23,15,25,14,9,22,24,2/rA:25cCOCCCCCCNCCCCNCCCCCCCNCOBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6d10;s11;s12;s13;s10s14;s15;s16;d17;s18;d19;d16s20;s21;s15s22;d23;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16BrN3O2 |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.45857 |
Area: | 516.848 |
Solvation: | -3.46263 |
Coulombic: | -49.8135 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 398.253 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.72 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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