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Chemical ID: 7020909
Chemical ID:
7020909
Name [?]:
[4-[4-(4-nitrobenzoyl)aminobutanoylaminoiminomethyl]phenyl] 4-nitrobenzoate
SMILES [?]:
c1cc(ccc1C=NNC(=O)CCCNC(=O)c2ccc(cc2)[N+](=O)[O-])OC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H21N5O8/c31-23(2-1-15-26-24(32)18-5-9-20(10-6-18)29(34)35)28-27-16-17-3-13-22(14-4-17)38-25(33)19-7-11-21(12-8-19)30(36)37/h3-14,16H,1-2,15H2,(H,26,32)(H,28,31)
InChi Info:
AuxInfo=1/1/N:13,12,1,5,19,23,31,35,20,22,32,34,2,4,14,7,6,18,30,21,33,3,10,16,28,15,8,9,24,36,11,17,29,25,26,37,38,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(34,35)(36,37)/CRV:29.5,30.5/rA:38nCCCCCCCNNCOCCCNCOCCCCCCN+OO-OCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;d24;s24;s3;s27;d28;s28;s30;d31;s32;d33;d30s34;s33;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21N5O8 |
All Atoms: | 59 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.80797 |
Area: | 836.157 |
Solvation: | -17.096 |
Coulombic: | -80.9332 |
Bond Count [?]
All: | 40 |
Single: | 25 |
Double: | 15 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 519.463 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 13 |
XLogP: | 4.72 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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