Chemical ID: 6627916

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cccc(c3)Br
Chemical ID:
6627916
Name [?]:
[4-[(3-bromobenzoyl)aminoiminomethyl]phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cccc(c3)Br
InChi [?]:
InChI=1/C23H19BrN2O5/c1-29-20-11-8-17(13-21(20)30-2)23(28)31-19-9-6-15(7-10-19)14-25-26-22(27)16-4-3-5-18(24)12-16/h3-14H,1-2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,10,27,26,28,16,18,5,15,19,4,30,7,20,17,25,6,29,14,3,8,23,11,31,21,22,24,12,2,9,13/E:(6,7)(9,10)/rA:31nCOCCCCCCOCCOOCCCCCCCNNCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H19BrN2O5
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:9.72681
Area:676.735
Solvation:-7.19158
Coulombic:-53.6087
Bond Count [?]
All:33
Single:21
Double:12
Rotors:9
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:483.311
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:5.86
LogP (Chemaxon):4.76

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