Chemical ID: 6621510

c1ccc(c(c1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cccc(c3)Br)Cl
Chemical ID:
6621510
Name [?]:
[4-[(3-bromobenzoyl)aminoiminomethyl]phenyl] 2-chlorobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cccc(c3)Br)Cl
InChi [?]:
InChI=1/C21H14BrClN2O3/c22-16-5-3-4-15(12-16)20(26)25-24-13-14-8-10-17(11-9-14)28-21(27)18-6-1-2-7-19(18)23/h1-13H,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,23,22,24,6,3,12,14,11,15,26,16,13,21,25,10,5,4,19,7,27,28,17,18,20,8,9/E:(8,9)(10,11)/rA:28nCCCCCCCOOCCCCCCCNNCOCCCCCCBrCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H14BrClN2O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.7206
Area:626.519
Solvation:-3.9424
Coulombic:-41.3083
Bond Count [?]
All:30
Single:18
Double:12
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:457.704
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:6.92
LogP (Chemaxon):5.78

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