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Chemical ID: 6624966
Chemical ID:
6624966
Name [?]:
[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccccc3[N+](=O)[O-]
InChi [?]:
InChI=1/C27H27N3O8/c1-3-4-15-36-21-12-10-20(11-13-21)27(32)38-24-14-9-19(16-25(24)35-2)17-28-29-26(31)18-37-23-8-6-5-7-22(23)30(33)34/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,22,2,3,33,32,34,31,17,8,10,7,11,16,4,19,23,28,18,9,6,35,30,15,20,26,12,24,25,36,27,13,37,38,21,5,29,14/E:(10,11)(12,13)(33,34)/CRV:30.5/rA:38nCCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s21;s18;w23;s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;s35;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27N3O8 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.23604 |
Area: | 811.432 |
Solvation: | -17.0498 |
Coulombic: | -69.4358 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 15 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 521.519 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 11 |
XLogP: | 5.86 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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