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Chemical ID: 7020817
Chemical ID:
7020817
Name [?]:
[4-[4-(3-nitrobenzoyl)aminobutanoylaminoiminomethyl]phenyl] 4-nitrobenzoate
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C(=O)NCCCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H21N5O8/c31-23(5-2-14-26-24(32)19-3-1-4-21(15-19)30(36)37)28-27-16-17-6-12-22(13-7-17)38-25(33)18-8-10-20(11-9-18)29(34)35/h1,3-4,6-13,15-16H,2,5,14H2,(H,26,32)(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,14,2,6,15,22,26,31,35,32,34,23,25,13,4,20,21,30,3,33,5,24,16,10,28,12,19,18,36,7,17,11,29,37,38,8,9,27/E:(6,7)(8,9)(10,11)(12,13)(34,35)(36,37)/CRV:29.5,30.5/rA:38nCCCCCCN+OO-CONCCCCONNCCCCCCCOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;s13;s14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s24;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: | 4.00357 |
Area: | 836.094 |
Solvation: | -16.8988 |
Coulombic: | -80.9124 |
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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