Chemical ID: 6646532

COc1cccc(c1)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br
Chemical ID:
6646532
Name [?]:
[4-[(3-methoxybenzoyl)aminoiminomethyl]phenyl] 4-bromobenzoate
SMILES [?]:
COc1cccc(c1)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C22H17BrN2O4/c1-28-20-4-2-3-17(13-20)21(26)25-24-14-15-5-11-19(12-6-15)29-22(27)16-7-9-18(23)10-8-16/h2-14H,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,15,19,24,28,25,27,16,18,8,13,14,23,7,26,17,3,9,21,29,12,11,10,22,2,20/E:(5,6)(7,8)(9,10)(11,12)/rA:29nCOCCCCCCCONNCCCCCCCOCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H17BrN2O4
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.8239
Area:641.857
Solvation:-5.22256
Coulombic:-47.5712
Bond Count [?]
All:31
Single:19
Double:12
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:453.285
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:6.21
LogP (Chemaxon):5.01

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Descriptor Annotations

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