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Chemical ID: 6631637
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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