Chemical ID: 6646768

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2cccc3c2cccc3)Oc4ccc(cc4)Br
Chemical ID:
6646768
Name [?]:
[4-[2-(4-bromophenoxy)propanoylaminoiminomethyl]phenyl] naphthalene-1-carboxylate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2cccc3c2cccc3)Oc4ccc(cc4)Br
InChi [?]:
InChI=1/C27H21BrN2O4/c1-18(33-22-15-11-21(28)12-16-22)26(31)30-29-17-19-9-13-23(14-10-19)34-27(32)25-8-4-6-20-5-2-3-7-24(20)25/h2-18H,1H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,25,24,19,26,20,23,18,9,13,30,32,10,12,29,33,7,2,8,21,31,28,11,22,17,3,15,34,6,5,4,16,27,14/E:(9,10)(11,12)(13,14)(15,16)/rA:34cCCCONNCCCCCCCOCOCCCCCCCCCCOCCCCCCBr/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d23;s24;s21d25;s2;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H21BrN2O4
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:12.3315
Area:724.022
Solvation:-5.76908
Coulombic:-49.0487
Bond Count [?]
All:37
Single:23
Double:14
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:517.371
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:7.77
LogP (Chemaxon):6.58

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Descriptor Annotations

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