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Chemical ID: 4128282
Chemical ID:
4128282
Name [?]:
[1-[2-(2-nitrophenoxy)propanoylaminoiminomethyl]-2-naphthyl] 4-methoxybenzoate
SMILES [?]:
CC(C(=O)NN=Cc1c2ccccc2ccc1OC(=O)c3ccc(cc3)OC)Oc4ccccc4[N+](=O)[O-]
InChi [?]:
InChI=1/C28H23N3O7/c1-18(37-26-10-6-5-9-24(26)31(34)35)27(32)30-29-17-23-22-8-4-3-7-19(22)13-16-25(23)38-28(33)20-11-14-21(36-2)15-12-20/h3-18H,1-2H3,(H,30,32)
InChi Info:
AuxInfo=1/1/N:1,28,12,11,33,32,13,10,34,31,22,26,15,23,25,16,7,2,14,21,24,9,8,35,17,30,3,19,6,5,36,4,20,37,38,27,29,18/E:(11,12)(14,15)(34,35)/CRV:31.5/rA:38cCCCONNCCCCCCCCCCCOCOCCCCCCOCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;w6;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;d8s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;s27;s2;s29;s30;d31;s32;d33;d30s34;s35;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H23N3O7 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.16406 |
Area: | 735.793 |
Solvation: | -15.2308 |
Coulombic: | -63.3274 |
Bond Count [?]
All: | 41 |
Single: | 26 |
Double: | 15 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 513.498 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 6.65 |
LogP (Chemaxon): | 5.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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