Chemical ID: 7344096

COc1ccc2c(c1)[nH]c3c2CCNC34c5cc(ccc5NC4=O)Br
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

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