Chemical ID: 6631637

COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CNC(=O)c3cccc4c3cccc4
Chemical ID:
6631637
Name [?]:
[2-methoxy-4-[[2-(1-naphthylcarbonylamino)acetyl]aminoiminomethyl]phenyl] benzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CNC(=O)c3cccc4c3cccc4
InChi [?]:
InChI=1/C28H23N3O5/c1-35-25-16-19(14-15-24(25)36-28(34)21-9-3-2-4-10-21)17-30-31-26(32)18-29-27(33)23-13-7-11-20-8-5-6-12-22(20)23/h2-17H,18H2,1H3,(H,29,33)(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,35,34,29,36,13,17,30,33,28,6,7,4,18,23,5,31,12,32,27,8,3,21,25,10,24,19,20,22,26,11,2,9/E:(3,4)(9,10)/rA:36nCOCCCCCCOCOCCCCCCCNNCOCNCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s5;w18;s19;s20;d21;s21;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;s32;d33;s34;s31d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H23N3O5
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:12.4563
Area:745.083
Solvation:-6.17073
Coulombic:-70.4927
Bond Count [?]
All:39
Single:24
Double:15
Rotors:11
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:481.499
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:5.58
LogP (Chemaxon):4.15

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Experimental Annotations

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Descriptor Annotations

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