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Chemical ID: 7020911
Chemical ID:
7020911
Name [?]:
[2-methoxy-4-[4-(4-nitrobenzoyl)aminobutanoylaminoiminomethyl]phenyl] benzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CCCNC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C26H24N4O7/c1-36-23-16-18(9-14-22(23)37-26(33)20-6-3-2-4-7-20)17-28-29-24(31)8-5-15-27-25(32)19-10-12-21(13-11-19)30(34)35/h2-4,6-7,9-14,16-17H,5,8,15H2,1H3,(H,27,32)(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,24,13,17,23,6,30,34,31,33,7,25,4,18,5,29,12,32,8,3,21,27,10,26,19,20,35,22,28,11,36,37,2,9/E:(3,4)(6,7)(10,11)(12,13)(34,35)/CRV:30.5/rA:37nCOCCCCCCOCOCCCCCCCNNCOCCCNCOCCCCCCN+OO-/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;s25;s26;d27;s27;s29;d30;s31;d32;d29s33;s32;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24N4O7 |
All Atoms: | 61 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.74546 |
Area: | 817.332 |
Solvation: | -12.6878 |
Coulombic: | -78.2117 |
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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