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Chemical ID: 4289707
Chemical ID:
4289707
Name [?]:
[2-methoxy-4-[(4-nitrobenzoyl)aminoiminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2cc(c(c(c2)OC)OC)OC)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H23N3O9/c1-33-20-11-15(14-26-27-24(29)16-6-8-18(9-7-16)28(31)32)5-10-19(20)37-25(30)17-12-21(34-2)23(36-4)22(13-17)35-3/h5-14H,1-4H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,19,23,21,6,30,34,31,33,7,4,17,13,24,5,29,12,32,8,3,16,14,15,27,10,25,26,35,28,11,36,37,2,18,22,20,9/E:(2,3)(6,7)(8,9)(12,13)(21,22)(31,32)(34,35)/CRV:28.5/rA:37nCOCCCCCCOCOCCCCCCOCOCOCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s14;s22;s5;w24;s25;s26;d27;s27;s29;d30;s31;d32;d29s33;s32;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N3O9 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.30632 |
Area: | 753.369 |
Solvation: | -15.5279 |
Coulombic: | -77.4907 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 509.465 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 12 |
XLogP: | 4.25 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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