ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7020908

c1cc(cc(c1)[N+](=O)[O-])C(=O)Oc2ccc(cc2)C=NNC(=O)CCCNC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

7020908

Name [?]:

[4-[4-(4-nitrobenzoyl)aminobutanoylaminoiminomethyl]phenyl] 3-nitrobenzoate

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C(=O)Oc2ccc(cc2)C=NNC(=O)CCCNC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H21N5O8/c31-23(5-2-14-26-24(32)18-8-10-20(11-9-18)29(34)35)28-27-16-17-6-12-22(13-7-17)38-25(33)19-3-1-4-21(15-19)30(36)37/h1,3-4,6-13,15-16H,2,5,14H2,(H,26,32)(H,28,31)

InChi Info:

AuxInfo=1/1/N:1,25,2,6,24,15,17,31,35,32,34,14,18,26,4,19,16,30,3,33,5,13,22,28,10,27,20,21,36,7,23,29,11,37,38,8,9,12/E:(6,7)(8,9)(10,11)(12,13)(34,35)(36,37)/CRV:29.5,30.5/rA:38nCCCCCCN+OO-COOCCCCCCCNNCOCCCNCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;w19;s20;s21;d22;s22;s24;s25;s26;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:	4.02567
Area:	839.239
Solvation:	-16.9553
Coulombic:	-80.7173

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value