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Chemical ID: 7020731
Chemical ID:
7020731
Name [?]:
[4-(4-benzamidobutanoylaminoiminomethyl)-2-methoxy-phenyl] 4-nitrobenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccc(cc2)[N+](=O)[O-])C=NNC(=O)CCCNC(=O)c3ccccc3
InChi [?]:
InChI=1/C26H24N4O7/c1-36-23-16-18(9-14-22(23)37-26(33)20-10-12-21(13-11-20)30(34)35)17-28-29-24(31)8-5-15-27-25(32)19-6-3-2-4-7-19/h2-4,6-7,9-14,16-17H,5,8,15H2,1H3,(H,27,32)(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,35,34,36,27,33,37,26,6,13,17,14,16,7,28,4,21,5,32,12,15,8,3,24,30,10,29,22,23,18,25,31,11,19,20,2,9/E:(3,4)(6,7)(10,11)(12,13)(34,35)/CRV:30.5/rA:37nCOCCCCCCOCOCCCCCCN+OO-CNNCOCCCNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;s5;w21;s22;s23;d24;s24;s26;s27;s28;s29;d30;s30;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24N4O7 |
All Atoms: | 61 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.95545 |
Area: | 814.605 |
Solvation: | -12.4097 |
Coulombic: | -78.413 |
Bond Count [?]
All: | 39 |
Single: | 25 |
Double: | 14 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 504.492 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 11 |
XLogP: | 4.6 |
LogP (Chemaxon): | 3.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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