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Chemical ID: 7020817

c1cc(cc(c1)[N+](=O)[O-])C(=O)NCCCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-]

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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Chemical Mix	Source	External ID	Descriptor	Value